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| SMILES: | FC(F)(F)C([O-])CC(=O)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C |
| InChI: | InChI=1/C23H32F3O3/c1-21-9-7-14(27)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)19(28)12-20(29)23(24,25)26/h13,15-18,20H,3-12H2,1-2H3/q-1/t13-,15-,16+,17-,18+,20-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=124.496 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.5 g/mol | logS: -6.92467 | SlogP: 5.9549 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.107731 | Sterimol/B1: 2.5412 | Sterimol/B2: 2.92517 | Sterimol/B3: 5.15004 | |||
| Sterimol/B4: 6.86295 | Sterimol/L: 17.2246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.952 | Positive charged surface: 352.647 | Negative charged surface: 249.305 | Volume: 386.5 | |||
| Hydrophobic surface: 390.06 | Hydrophilic surface: 211.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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