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| SMILES: | O(C(=O)C)C1CC2CC=C3C4CCC(C(\C=C/C(C(C)C)C)C)C4(CCC3C2(CC1)C) C |
| InChI: | InChI=1/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-21,23-24,26-28H,10,12-18H2,1-7H3/b9-8-/t20-,21-,23-,24-,26-,27-,28+,29-,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=245.782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.712 g/mol | logS: -10.6194 | SlogP: 7.9815 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0859073 | Sterimol/B1: 3.34093 | Sterimol/B2: 3.3771 | Sterimol/B3: 4.99911 | |||
| Sterimol/B4: 7.16428 | Sterimol/L: 20.4433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.849 | Positive charged surface: 517.358 | Negative charged surface: 214.49 | Volume: 476.875 | |||
| Hydrophobic surface: 573.867 | Hydrophilic surface: 157.982 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.