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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C15H19NO8/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-5-3-2-4-8(9)14(21)22/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/p-1/t10-,11-,12+,13+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.308 g/mol | logS: -1.40963 | SlogP: -2.6274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108278 | Sterimol/B1: 2.03206 | Sterimol/B2: 2.83967 | Sterimol/B3: 3.89032 | |||
| Sterimol/B4: 9.90312 | Sterimol/L: 12.7642 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.845 | Positive charged surface: 302.438 | Negative charged surface: 218.407 | Volume: 291 | |||
| Hydrophobic surface: 318.021 | Hydrophilic surface: 202.824 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | ||||
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