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| SMILES: | FC(F)(F)c1cc(ccc1)C([NH+]1CCCC1C(O)=O)c1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C21H22F3NO4/c1-28-17-9-8-14(12-18(17)29-2)19(25-10-4-7-16(25)20(26)27)13-5-3-6-15(11-13)21(22,23)24/h3,5-6,8-9,11-12,16,19H,4,7,10H2,1-2H3,(H,26,27)/p+1/t16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.0196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.412 g/mol | logS: -4.70537 | SlogP: 3.3509 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.313595 | Sterimol/B1: 2.59632 | Sterimol/B2: 5.5075 | Sterimol/B3: 7.07143 | |||
| Sterimol/B4: 7.67413 | Sterimol/L: 14.8501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.381 | Positive charged surface: 414.305 | Negative charged surface: 232.076 | Volume: 368.5 | |||
| Hydrophobic surface: 451.861 | Hydrophilic surface: 194.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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