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| SMILES: | FC(F)(F)/C(/O)=C\C(=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C |
| InChI: | InChI=1/C23H31F3O3/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/h3,12,14-18,27,29H,4-11H2,1-2H3/b20-12+/t14-,15+,16-,17+,18+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=174.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.492 g/mol | logS: -6.42379 | SlogP: 5.9195 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.105023 | Sterimol/B1: 2.54627 | Sterimol/B2: 4.51285 | Sterimol/B3: 4.78868 | |||
| Sterimol/B4: 4.81518 | Sterimol/L: 16.688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.292 | Positive charged surface: 363.126 | Negative charged surface: 222.166 | Volume: 372.75 | |||
| Hydrophobic surface: 365.291 | Hydrophilic surface: 220.001 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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