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| SMILES: | O1C(N)(C(O)C(O)C(=O)[O-])C(O)CC(O)C1COC |
| InChI: | InChI=1/C10H19NO8/c1-18-3-5-4(12)2-6(13)10(11,19-5)8(15)7(14)9(16)17/h4-8,12-15H,2-3,11H2,1H3,(H,16,17)/p-1/t4-,5-,6+,7+,8-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.8151 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.253 g/mol | logS: 0.58012 | SlogP: -4.7298 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.216626 | Sterimol/B1: 2.4233 | Sterimol/B2: 3.44097 | Sterimol/B3: 4.05263 | |||
| Sterimol/B4: 7.94915 | Sterimol/L: 12.1075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 449.157 | Positive charged surface: 317.454 | Negative charged surface: 131.703 | Volume: 233.125 | |||
| Hydrophobic surface: 228.394 | Hydrophilic surface: 220.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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