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| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(CC(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C23H36O4/c1-14(24)27-17-8-10-22(2)15(12-17)4-6-18-19-7-5-16(13-21(25)26)23(19,3)11-9-20(18)22/h15-20H,4-13H2,1-3H3,(H,25,26)/p-1/t15-,16-,17-,18+,19-,20+,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.529 g/mol | logS: -7.56827 | SlogP: 3.717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112814 | Sterimol/B1: 3.19246 | Sterimol/B2: 3.94581 | Sterimol/B3: 5.10389 | |||
| Sterimol/B4: 5.13503 | Sterimol/L: 18.8185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.888 | Positive charged surface: 427.138 | Negative charged surface: 191.75 | Volume: 386 | |||
| Hydrophobic surface: 463.344 | Hydrophilic surface: 155.544 | |||||
| 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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