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| SMILES: | FC(F)(F)c1ccc(cc1)C([NH+]1CCCCC1C(O)=O)c1ccccc1OC |
| InChI: | InChI=1/C21H22F3NO3/c1-28-18-8-3-2-6-16(18)19(25-13-5-4-7-17(25)20(26)27)14-9-11-15(12-10-14)21(22,23)24/h2-3,6,8-12,17,19H,4-5,7,13H2,1H3,(H,26,27)/p+1/t17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.1463 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.413 g/mol | logS: -4.85676 | SlogP: 3.7324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.282822 | Sterimol/B1: 2.44633 | Sterimol/B2: 2.46537 | Sterimol/B3: 7.11429 | |||
| Sterimol/B4: 9.85495 | Sterimol/L: 13.475 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.448 | Positive charged surface: 364.082 | Negative charged surface: 235.366 | Volume: 356 | |||
| Hydrophobic surface: 434.362 | Hydrophilic surface: 165.086 | |||||
| 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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