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| SMILES: | Fc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C21H28FN3O4/c1-11(2)8-15(19(26)24-18(12(3)4)21(28)29)23-20(27)17-10-13-9-14(22)6-7-16(13)25(17)5/h6-7,9-12,15,18H,8H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)/p-1/t15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.462 g/mol | logS: -4.88185 | SlogP: 1.7118 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0894649 | Sterimol/B1: 2.35736 | Sterimol/B2: 2.44895 | Sterimol/B3: 5.65 | |||
| Sterimol/B4: 10.1878 | Sterimol/L: 18.0347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.286 | Positive charged surface: 407.872 | Negative charged surface: 273.88 | Volume: 389.875 | |||
| Hydrophobic surface: 494.619 | Hydrophilic surface: 192.667 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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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