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| SMILES: | Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C16H17FN2O6/c1-9(20)18-13(8-10-2-4-11(17)5-3-10)15(23)19-12(16(24)25)6-7-14(21)22/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)/p-2/b13-8+/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.5713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.302 g/mol | logS: -3.17356 | SlogP: -1.9325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0941288 | Sterimol/B1: 3.16477 | Sterimol/B2: 3.66108 | Sterimol/B3: 4.30366 | |||
| Sterimol/B4: 7.54757 | Sterimol/L: 13.8849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.637 | Positive charged surface: 256.589 | Negative charged surface: 288.047 | Volume: 304.875 | |||
| Hydrophobic surface: 321.351 | Hydrophilic surface: 223.286 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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