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| SMILES: | Fc1cc(F)ccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C21H20F2N2O4/c22-12-9-10-18(16(23)11-12)25-20(27)15-7-3-4-8-17(15)24-19(26)13-5-1-2-6-14(13)21(28)29/h3-4,7-11,13-14H,1-2,5-6H2,(H,24,26)(H,25,27)(H,28,29)/p-1/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=57.4225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.389 g/mol | logS: -5.49899 | SlogP: 2.7119 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0827274 | Sterimol/B1: 2.52296 | Sterimol/B2: 3.99603 | Sterimol/B3: 5.29276 | |||
| Sterimol/B4: 9.73756 | Sterimol/L: 16.5502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.861 | Positive charged surface: 346.969 | Negative charged surface: 284.892 | Volume: 352.125 | |||
| Hydrophobic surface: 519.347 | Hydrophilic surface: 112.514 | |||||
| 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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