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| SMILES: | Fc1cc(C([NH+]2CCCC2C(O)=O)c2ncccc2)c(OC)cc1 |
| InChI: | InChI=1/C18H19FN2O3/c1-24-16-8-7-12(19)11-13(16)17(14-5-2-3-9-20-14)21-10-4-6-15(21)18(22)23/h2-3,5,7-9,11,15,17H,4,6,10H2,1H3,(H,22,23)/p+1/t15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.5425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.367 g/mol | logS: -2.7882 | SlogP: 1.5461 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.457774 | Sterimol/B1: 2.54539 | Sterimol/B2: 3.6402 | Sterimol/B3: 7.3863 | |||
| Sterimol/B4: 7.68444 | Sterimol/L: 11.8823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.704 | Positive charged surface: 374.318 | Negative charged surface: 178.386 | Volume: 313.5 | |||
| Hydrophobic surface: 472.584 | Hydrophilic surface: 80.12 | |||||
| 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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