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| SMILES: | O1C(C(O)CCO)C(NC(=O)C)C(O)CC1(O)C(=O)[O-] |
| InChI: | InChI=1/C11H19NO8/c1-5(14)12-8-7(16)4-11(19,10(17)18)20-9(8)6(15)2-3-13/h6-9,13,15-16,19H,2-4H2,1H3,(H,12,14)(H,17,18)/p-1/t6-,7+,8-,9+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=53.8362 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.264 g/mol | logS: 0.03242 | SlogP: -4.1773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143893 | Sterimol/B1: 2.35115 | Sterimol/B2: 3.02971 | Sterimol/B3: 4.03132 | |||
| Sterimol/B4: 8.46668 | Sterimol/L: 12.2102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.598 | Positive charged surface: 298.64 | Negative charged surface: 188.957 | Volume: 247.75 | |||
| Hydrophobic surface: 227.879 | Hydrophilic surface: 259.719 | |||||
| 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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