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| SMILES: | O=C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(=O)[O-])C )=CC3=O)C)C |
| InChI: | InChI=1/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23-,26-,27+,28-,29+,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=187.522 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.67 g/mol | logS: -7.65217 | SlogP: 5.2861 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.110374 | Sterimol/B1: 2.62572 | Sterimol/B2: 4.546 | Sterimol/B3: 5.20618 | |||
| Sterimol/B4: 5.58602 | Sterimol/L: 18.0572 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.082 | Positive charged surface: 432.73 | Negative charged surface: 235.352 | Volume: 481.5 | |||
| Hydrophobic surface: 448.369 | Hydrophilic surface: 219.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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