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| SMILES: | O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(C#N)=C(NC1=O)c1ccc(OC)cc1 |
| InChI: | InChI=1/C18H19N3O8/c1-28-9-4-2-8(3-5-9)12-10(6-19)16(26)21(18(27)20-12)17-15(25)14(24)13(23)11(7-22)29-17/h2-5,11,13-15,17,22-25H,7H2,1H3,(H,20,27)/t11-,13+,14+,15+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=144.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.363 g/mol | logS: -2.17315 | SlogP: -1.71842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0869684 | Sterimol/B1: 2.55483 | Sterimol/B2: 5.07636 | Sterimol/B3: 5.2443 | |||
| Sterimol/B4: 5.8444 | Sterimol/L: 16.9904 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.521 | Positive charged surface: 413.603 | Negative charged surface: 187.919 | Volume: 341.125 | |||
| Hydrophobic surface: 308.692 | Hydrophilic surface: 292.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.