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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1OC(C(O)C(NC(=O)C)C=O)C(O)CO |
| InChI: | InChI=1/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9-,10+,11-,12-,13-,14+,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=143.58 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.403 g/mol | logS: 0.91744 | SlogP: -5.267 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.397912 | Sterimol/B1: 2.24197 | Sterimol/B2: 2.53831 | Sterimol/B3: 8.54728 | |||
| Sterimol/B4: 10.2106 | Sterimol/L: 14.3194 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.521 | Positive charged surface: 433.99 | Negative charged surface: 202.532 | Volume: 363.625 | |||
| Hydrophobic surface: 296.327 | Hydrophilic surface: 340.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.