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| SMILES: | Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C17H20FN3O4/c1-9(2)15(17(25)19-8-14(22)23)20-16(24)13-7-10-6-11(18)4-5-12(10)21(13)3/h4-7,9,15H,8H2,1-3H3,(H,19,25)(H,20,24)(H,22,23)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.354 g/mol | logS: -3.32243 | SlogP: 0.2971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.078564 | Sterimol/B1: 2.22196 | Sterimol/B2: 3.89242 | Sterimol/B3: 4.23219 | |||
| Sterimol/B4: 7.50976 | Sterimol/L: 17.956 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594 | Positive charged surface: 333.224 | Negative charged surface: 254.797 | Volume: 319.25 | |||
| Hydrophobic surface: 405.474 | Hydrophilic surface: 188.526 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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