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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)C=C1C(=O)[O-] |
| InChI: | InChI=1/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,8+,9-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.3959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.248 g/mol | logS: 0.04233 | SlogP: -4.4013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107784 | Sterimol/B1: 2.26216 | Sterimol/B2: 3.15227 | Sterimol/B3: 3.70414 | |||
| Sterimol/B4: 10.0692 | Sterimol/L: 12.1726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.081 | Positive charged surface: 278.484 | Negative charged surface: 210.596 | Volume: 244.625 | |||
| Hydrophobic surface: 202.543 | Hydrophilic surface: 286.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
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