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| SMILES: | FC(F)(F)C([O-])C1CC2(C(CC1=O)CCC1C3CCC(O)C3(CCC12)C)C |
| InChI: | InChI=1/C21H30F3O3/c1-19-8-7-15-12(14(19)5-6-17(19)26)4-3-11-9-16(25)13(10-20(11,15)2)18(27)21(22,23)24/h11-15,17-18,26H,3-10H2,1-2H3/q-1/t11-,12-,13+,14-,15-,17-,18-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.462 g/mol | logS: -5.37314 | SlogP: 4.9665 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108805 | Sterimol/B1: 2.21598 | Sterimol/B2: 3.59967 | Sterimol/B3: 5.78407 | |||
| Sterimol/B4: 6.31322 | Sterimol/L: 14.802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.33 | Positive charged surface: 335.041 | Negative charged surface: 229.289 | Volume: 357 | |||
| Hydrophobic surface: 340.331 | Hydrophilic surface: 223.999 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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