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| SMILES: | O1CC(O)C(O)C(O)C1(O)CN(N=O)C(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C17H21N3O8/c21-13-7-28-17(26,15(23)14(13)22)8-20(19-27)12(16(24)25)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12-15,18,21-23,26H,5,7-8H2,(H,24,25)/p-1/t12-,13-,14-,15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.1114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.36 g/mol | logS: -1.70367 | SlogP: -2.38623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.232742 | Sterimol/B1: 2.53325 | Sterimol/B2: 3.56691 | Sterimol/B3: 6.28686 | |||
| Sterimol/B4: 8.27182 | Sterimol/L: 13.0184 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.134 | Positive charged surface: 330.702 | Negative charged surface: 239.806 | Volume: 334.375 | |||
| Hydrophobic surface: 346.281 | Hydrophilic surface: 226.853 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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