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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,16,19-23H,5,7-15H2,1-4H3,(H,28,29)/p-1/t16-,19-,20+,21-,22+,23-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.8842 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.594 g/mol | logS: -8.07824 | SlogP: 4.6633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122224 | Sterimol/B1: 2.11436 | Sterimol/B2: 5.15615 | Sterimol/B3: 5.17157 | |||
| Sterimol/B4: 6.70483 | Sterimol/L: 19.9304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.499 | Positive charged surface: 472.46 | Negative charged surface: 209.038 | Volume: 432.625 | |||
| Hydrophobic surface: 502.29 | Hydrophilic surface: 179.209 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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