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| SMILES: | OC1C2C3CCCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C |
| InChI: | InChI=1/C25H42O4/c1-15(7-8-22(28)29)18-5-4-6-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/p-1/t15-,16-,17+,18-,19+,20-,21-,23-,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.601 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.599 g/mol | logS: -7.03952 | SlogP: 3.5333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124223 | Sterimol/B1: 2.32265 | Sterimol/B2: 3.4762 | Sterimol/B3: 6.22419 | |||
| Sterimol/B4: 6.32809 | Sterimol/L: 17.9758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.678 | Positive charged surface: 450.829 | Negative charged surface: 187.849 | Volume: 425.125 | |||
| Hydrophobic surface: 421.598 | Hydrophilic surface: 217.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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