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| SMILES: | O(C(=O)C)C1CCc2c3CCC4(C(CCC4C(\C=C/C(C(C)C)C)C)c3ccc2C1)C |
| InChI: | InChI=1/C29H42O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h7-9,11,18-20,23,27-28H,10,12-17H2,1-6H3/b8-7-/t19-,20+,23+,27+,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=205.627 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.653 g/mol | logS: -10.1557 | SlogP: 7.03741 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0672969 | Sterimol/B1: 2.30669 | Sterimol/B2: 2.62693 | Sterimol/B3: 6.15577 | |||
| Sterimol/B4: 6.97477 | Sterimol/L: 21.1669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.21 | Positive charged surface: 491.84 | Negative charged surface: 222.37 | Volume: 453.5 | |||
| Hydrophobic surface: 583.117 | Hydrophilic surface: 131.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.