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| SMILES: | Oc1c(cc(O)cc1C)CC1(C2CCC(C(C)C)C(CCC(=O)[O-])C2(CCC1C)C)C |
| InChI: | InChI=1/C27H42O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,16,18,21-23,28,31H,7-12,15H2,1-6H3,(H,29,30)/p-1/t18-,21-,22+,23+,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.621 g/mol | logS: -9.2359 | SlogP: 5.21969 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156714 | Sterimol/B1: 2.47267 | Sterimol/B2: 5.45707 | Sterimol/B3: 5.9155 | |||
| Sterimol/B4: 6.72787 | Sterimol/L: 16.8671 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.772 | Positive charged surface: 446.686 | Negative charged surface: 240.086 | Volume: 454.125 | |||
| Hydrophobic surface: 450.744 | Hydrophilic surface: 236.028 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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