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| SMILES: | FC(F)(F)C1(O)NC(=O)NC(C1C(OCC)=O)c1ccc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C15H15F3N2O6/c1-2-26-12(23)9-10(7-3-5-8(6-4-7)11(21)22)19-13(24)20-14(9,25)15(16,17)18/h3-6,9-10,25H,2H2,1H3,(H,21,22)(H2,19,20,24)/p-1/t9-,10+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=9.03439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.279 g/mol | logS: -3.17919 | SlogP: 0.3496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145306 | Sterimol/B1: 2.68548 | Sterimol/B2: 4.01202 | Sterimol/B3: 4.275 | |||
| Sterimol/B4: 7.86931 | Sterimol/L: 15.5734 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.875 | Positive charged surface: 251.296 | Negative charged surface: 288.579 | Volume: 294.5 | |||
| Hydrophobic surface: 226.442 | Hydrophilic surface: 313.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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