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Compound 126
  CheckMol                        TMF02:r0:m0
MF=C25H38O5 MW=418.57
 30 32  0  4  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4874   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -2.2193   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -2.2311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -3.7067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -3.7185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -4.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -4.4386   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -4.4622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -3.6713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -4.4032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753   -3.6477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -5.8906   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856   -4.3796   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -2.1367   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871   -6.6225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -6.6343   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8974   -5.8670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1960   -3.6241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -1.3812   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8974   -1.3694   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2078   -2.1131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122    0.1299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5181   -1.3458   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    0.8972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    0.8854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    2.3964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    0.8972   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.4014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    3.1637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  1  0  0
  5  8  1  1  0  0  0
  6  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  1  0  0
 11 13  1  0  1  0  0
 12 14  1  6  2  0  0
 12 15  1  0  1  0  0
 13 16  1  0  1  0  0
 13 17  1  1  0  0  0
 14 18  1  0  1  0  0
 14 19  2  0  1  0  0
 15 20  1  6  0  0  0
 15 21  1  0  1  0  0
 19 22  1  0  1  0  0
 20 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
  6  7  1  0  1  0  0
 16 18  2  0  1  0  0
 21 22  1  0  1  0  0
M  END

Simvastatin

₹ 0.00 0.00

Chemical Name - Simvastatin
Mol Weight - 418.572
Smiles - CCC(C)(C)C(O[C@@H]1[C@H]([C@@H](CC[C@H](C[C@H](C2)O)OC2=O)[C@@H](C)C=C2)C2=C[C@H](C)C1)=O

Property Name	Property Value
Mol Name	Simvastatin
Molweight	418.572
Monoisotopic Mass	418.271925
Clogp	4.4608
Clogs	-4.75
H Acceptors	5
H Donors	1
Total Surface Area	327.83
Relative Psa	0.18052
Polar Surface Area	72.83
Druglikeness	0.66833
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.46667
Molecular Flexibility	0.42856
Molecular Complexity	0.87651
Fragments	1
Non H Atoms	30
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	7
Rotatable Bonds	7
Rings Closures	3
Small Rings	3
Sp3 Atoms	22
Symmetric Atoms	1
Smiles	CCC(C)(C)C(O[C@@H]1[C@H]([C@@H](CC[C@H](C[C@H](C2)O)OC2=O)[C@@H](C)C=C2)C2=C[C@H](C)C1)=O
InChIKey	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18+,19-,20+,21+,23+/m1/s1
InChI	RYMZZMVNJRMUDD-GLCJECQCSA-N

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Simvastatin