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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/C23H33F3O3/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/h12-18,27,29H,3-11H2,1-2H3/b20-12-/t13-,14-,15-,16+,17-,18+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=164.063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.508 g/mol | logS: -7.45948 | SlogP: 5.9994 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.131337 | Sterimol/B1: 2.24773 | Sterimol/B2: 3.25477 | Sterimol/B3: 5.68919 | |||
| Sterimol/B4: 6.21845 | Sterimol/L: 16.8497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.26 | Positive charged surface: 379.337 | Negative charged surface: 224.923 | Volume: 381.375 | |||
| Hydrophobic surface: 384.567 | Hydrophilic surface: 219.693 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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