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| SMILES: | Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[ O-] |
| InChI: | InChI=1/C22H20FN3O4/c1-13(27)25-19(10-14-6-8-16(23)9-7-14)21(28)26-20(22(29)30)11-15-12-24-18-5-3-2-4-17(15)18/h2-10,12,20,24H,11H2,1H3,(H,25,27)(H,26,28)(H,29,30)/p-1/b19-10+/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.1156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.409 g/mol | logS: -4.95285 | SlogP: 1.26137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123166 | Sterimol/B1: 2.48525 | Sterimol/B2: 3.55566 | Sterimol/B3: 4.96191 | |||
| Sterimol/B4: 9.04149 | Sterimol/L: 15.9406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.506 | Positive charged surface: 327.311 | Negative charged surface: 274.414 | Volume: 376.875 | |||
| Hydrophobic surface: 438.471 | Hydrophilic surface: 166.035 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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