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| SMILES: | O1C(CO)C(O)C([O-])C([NH2+]C)C1OC(C(O)(C(O)C)C=O)C=O |
| InChI: | InChI=1/C13H22NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-19,21H,3H2,1-2H3/q-1/p+1/t6-,7+,8-,9-,10-,11+,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.5137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.325 g/mol | logS: 0.90093 | SlogP: -4.6797 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.142833 | Sterimol/B1: 3.40017 | Sterimol/B2: 4.44576 | Sterimol/B3: 4.97535 | |||
| Sterimol/B4: 5.63774 | Sterimol/L: 13.0297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.441 | Positive charged surface: 363.755 | Negative charged surface: 143.687 | Volume: 292.375 | |||
| Hydrophobic surface: 262.48 | Hydrophilic surface: 244.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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