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| SMILES: | FC(F)(F)c1ccc(cc1)C([NH+]1CCCCC1C(O)=O)c1ncccc1C |
| InChI: | InChI=1/C20H21F3N2O2/c1-13-5-4-11-24-17(13)18(25-12-3-2-6-16(25)19(26)27)14-7-9-15(10-8-14)20(21,22)23/h4-5,7-11,16,18H,2-3,6,12H2,1H3,(H,26,27)/p+1/t16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.2553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.402 g/mol | logS: -3.86163 | SlogP: 3.42722 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.307766 | Sterimol/B1: 3.70673 | Sterimol/B2: 3.91725 | Sterimol/B3: 5.53192 | |||
| Sterimol/B4: 8.2394 | Sterimol/L: 13.0161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.872 | Positive charged surface: 339.22 | Negative charged surface: 251.652 | Volume: 345.5 | |||
| Hydrophobic surface: 409.156 | Hydrophilic surface: 181.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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