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| SMILES: | O1CC(O)C(O)C([O-])C1(O)CN(N=O)C(C(O)C)C(=O)[O-] |
| InChI: | InChI=1/C10H17N2O9/c1-4(13)6(9(17)18)12(11-20)3-10(19)8(16)7(15)5(14)2-21-10/h4-8,13-15,19H,2-3H2,1H3,(H,17,18)/q-1/p-1/t4-,5-,6-,7-,8-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.6143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.243 g/mol | logS: 0.21941 | SlogP: -4.2912 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141035 | Sterimol/B1: 2.81742 | Sterimol/B2: 3.00565 | Sterimol/B3: 4.77262 | |||
| Sterimol/B4: 6.46657 | Sterimol/L: 13.0137 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.034 | Positive charged surface: 247.965 | Negative charged surface: 210.069 | Volume: 244.75 | |||
| Hydrophobic surface: 240.422 | Hydrophilic surface: 217.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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