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| SMILES: | OC1CC2=C(CCC3C(C)(C)C(O)CCC23C)C2(CCC(C(CCC(C(C(=O)[O-])C)=C )C)C12C)C |
| InChI: | InChI=1/C31H50O4/c1-18(20(3)27(34)35)9-10-19(2)21-13-16-30(7)22-11-12-24-28(4,5)25(32)14-15-29(24,6)23(22)17-26(33)31(21,30)8/h19-21,24-26,32-33H,1,9-17H2,2-8H3,(H,34,35)/p-1/t19-,20+,21-,24-,25-,26+,29+,30-,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=155.31 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.729 g/mol | logS: -7.12551 | SlogP: 5.4259 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679407 | Sterimol/B1: 2.76254 | Sterimol/B2: 3.34576 | Sterimol/B3: 4.97743 | |||
| Sterimol/B4: 6.54927 | Sterimol/L: 20.7661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.285 | Positive charged surface: 504.45 | Negative charged surface: 244.835 | Volume: 519 | |||
| Hydrophobic surface: 495.682 | Hydrophilic surface: 253.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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