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| SMILES: | Fc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C20H19FN2O4/c21-16-10-8-14(9-11-16)13-17(20(27)22-12-4-7-18(24)25)23-19(26)15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,22,27)(H,23,26)(H,24,25)/p-1/b17-13- |
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Potential Energy Epot(MMFF94)=61.8272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.372 g/mol | logS: -4.67781 | SlogP: 1.2429 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0634915 | Sterimol/B1: 3.11511 | Sterimol/B2: 3.48514 | Sterimol/B3: 4.11169 | |||
| Sterimol/B4: 9.64882 | Sterimol/L: 18.2544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.597 | Positive charged surface: 351.263 | Negative charged surface: 304.334 | Volume: 343.5 | |||
| Hydrophobic surface: 487.599 | Hydrophilic surface: 167.998 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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