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| SMILES: | O(C(=O)C)C1CC\C(=C/CCC2(C(c3ccc(C1)cc3C(=O)[O-])CCC2C(\C=C\C (C)C)C)C)\C |
| InChI: | InChI=1/C31H44O4/c1-20(2)9-11-22(4)28-15-16-29-26-14-12-24(19-27(26)30(33)34)18-25(35-23(5)32)13-10-21(3)8-7-17-31(28,29)6/h8-9,11-12,14,19-20,22,25,28-29H,7,10,13,15-18H2,1-6H3,(H,33,34)/p-1/b11-9+,21-8+/t22-,25-,28+,29+,31+/m0/s1 |
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Potential Energy Epot(MMFF94)=119.212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.681 g/mol | logS: -9.73629 | SlogP: 6.39277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.192413 | Sterimol/B1: 2.16793 | Sterimol/B2: 4.9458 | Sterimol/B3: 7.23314 | |||
| Sterimol/B4: 7.52728 | Sterimol/L: 17.1757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.441 | Positive charged surface: 476.214 | Negative charged surface: 248.227 | Volume: 514.375 | |||
| Hydrophobic surface: 560.808 | Hydrophilic surface: 163.633 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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