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| SMILES: | Fc1ccccc1C([NH+]1CCCCC1C(O)=O)Cc1ncccc1 |
| InChI: | InChI=1/C19H21FN2O2/c20-16-9-2-1-8-15(16)18(13-14-7-3-5-11-21-14)22-12-6-4-10-17(22)19(23)24/h1-3,5,7-9,11,17-18H,4,6,10,12-13H2,(H,23,24)/p+1/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.1329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.395 g/mol | logS: -3.00106 | SlogP: 2.12197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.315454 | Sterimol/B1: 3.37946 | Sterimol/B2: 3.56048 | Sterimol/B3: 6.32302 | |||
| Sterimol/B4: 7.58346 | Sterimol/L: 14.4178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.541 | Positive charged surface: 351.985 | Negative charged surface: 187.556 | Volume: 321 | |||
| Hydrophobic surface: 469.73 | Hydrophilic surface: 69.811 | |||||
| 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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