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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)=202.08 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: 0.110917 | Sterimol/B1: 2.60073 | Sterimol/B2: 4.91696 | Sterimol/B3: 5.36995 | |||
| Sterimol/B4: 5.74651 | Sterimol/L: 16.9776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.935 | Positive charged surface: 418.532 | Negative charged surface: 183.403 | Volume: 337.5 | |||
| Hydrophobic surface: 309.484 | Hydrophilic surface: 292.451 | |||||
| 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.