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| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)CC3C2(CC1) C |
| InChI: | InChI=1/C26H40O5/c1-15(5-10-24(29)30)20-8-9-21-19-7-6-17-13-18(31-16(2)27)11-12-25(17,3)22(19)14-23(28)26(20,21)4/h15,17-22H,5-14H2,1-4H3,(H,29,30)/p-1/t15-,17-,18-,19+,20+,21-,22+,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.593 g/mol | logS: -6.40966 | SlogP: 3.9222 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0744897 | Sterimol/B1: 2.83195 | Sterimol/B2: 3.91896 | Sterimol/B3: 5.15845 | |||
| Sterimol/B4: 6.63045 | Sterimol/L: 19.7051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.18 | Positive charged surface: 466.175 | Negative charged surface: 226.005 | Volume: 440.125 | |||
| Hydrophobic surface: 491.496 | Hydrophilic surface: 200.684 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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