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| SMILES: | FC(F)(F)C([O-])CC(=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C |
| InChI: | InChI=1/C23H34F3O3/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/h13-18,20,27H,3-12H2,1-2H3/q-1/t13-,14-,15-,16+,17-,18+,20-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.31 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.516 g/mol | logS: -7.03048 | SlogP: 5.7467 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.108549 | Sterimol/B1: 2.58527 | Sterimol/B2: 2.84191 | Sterimol/B3: 5.11525 | |||
| Sterimol/B4: 6.87863 | Sterimol/L: 17.0806 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.857 | Positive charged surface: 374.349 | Negative charged surface: 235.507 | Volume: 390.125 | |||
| Hydrophobic surface: 404.131 | Hydrophilic surface: 205.726 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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