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| SMILES: | Clc1ccc(cc1C(F)(F)F)C([NH+]1CCCCC1C(O)=O)c1ccccc1F |
| InChI: | InChI=1/C20H18ClF4NO2/c21-15-9-8-12(11-14(15)20(23,24)25)18(13-5-1-2-6-16(13)22)26-10-4-3-7-17(26)19(27)28/h1-2,5-6,8-9,11,17-18H,3-4,7,10H2,(H,27,28)/p+1/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.3378 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.822 g/mol | logS: -5.83565 | SlogP: 4.5163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.231211 | Sterimol/B1: 3.09006 | Sterimol/B2: 3.40883 | Sterimol/B3: 5.54829 | |||
| Sterimol/B4: 9.3178 | Sterimol/L: 13.5602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.648 | Positive charged surface: 286.191 | Negative charged surface: 303.458 | Volume: 349.75 | |||
| Hydrophobic surface: 430.477 | Hydrophilic surface: 159.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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