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| SMILES: | Fc1cc(ccc1)C(=O)N1CCCC1c1nc2cc(ccc2n1CC)C(=O)[O-] |
| InChI: | InChI=1/C21H20FN3O3/c1-2-24-17-9-8-14(21(27)28)12-16(17)23-19(24)18-7-4-10-25(18)20(26)13-5-3-6-15(22)11-13/h3,5-6,8-9,11-12,18H,2,4,7,10H2,1H3,(H,27,28)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.1314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.399 g/mol | logS: -4.74287 | SlogP: 2.898 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.222661 | Sterimol/B1: 2.07908 | Sterimol/B2: 2.46662 | Sterimol/B3: 7.51471 | |||
| Sterimol/B4: 8.77108 | Sterimol/L: 15.6081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.544 | Positive charged surface: 337.407 | Negative charged surface: 272.138 | Volume: 350.5 | |||
| Hydrophobic surface: 469.929 | Hydrophilic surface: 139.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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