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| SMILES: | FC(F)/C(/O)=C\C(=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C |
| InChI: | InChI=1/C23H32F2O3/c1-22-9-7-14(26)11-13(22)3-4-15-16-5-6-18(19(27)12-20(28)21(24)25)23(16,2)10-8-17(15)22/h3,12,14-18,21,26,28H,4-11H2,1-2H3/b20-12+/t14-,15+,16-,17-,18+,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.814 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.502 g/mol | logS: -5.86891 | SlogP: 5.6223 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.104157 | Sterimol/B1: 2.62656 | Sterimol/B2: 4.48717 | Sterimol/B3: 4.61404 | |||
| Sterimol/B4: 4.95972 | Sterimol/L: 16.9251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.863 | Positive charged surface: 383.677 | Negative charged surface: 199.186 | Volume: 372 | |||
| Hydrophobic surface: 388.588 | Hydrophilic surface: 194.275 | |||||
| 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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