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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1N1C(=O)C(C#N)=C(NC1=O)c1ccccc1 |
| InChI: | InChI=1/C17H16N3O7/c18-6-9-11(8-4-2-1-3-5-8)19-17(26)20(15(9)25)16-14(24)13(23)12(22)10(7-21)27-16/h1-5,10,12-14,16,21-23H,7H2,(H,19,26)/q-1/t10-,12+,13+,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.9632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.329 g/mol | logS: -2.19429 | SlogP: -1.28882 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0890337 | Sterimol/B1: 4.65424 | Sterimol/B2: 4.86382 | Sterimol/B3: 4.99837 | |||
| Sterimol/B4: 5.21005 | Sterimol/L: 16.1609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.434 | Positive charged surface: 315.624 | Negative charged surface: 263.81 | Volume: 317.875 | |||
| Hydrophobic surface: 290.938 | Hydrophilic surface: 288.496 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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