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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C([O-])C1[n+]1cc(ccc1)C1N(C)C(=O)C(O)C 1 |
| InChI: | InChI=1/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-21H,5H2,1H3,(H,24,25)/p-1/t8-,9-,10+,11-,12+,13+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.9795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.334 g/mol | logS: -0.07697 | SlogP: -3.4026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0973653 | Sterimol/B1: 2.17014 | Sterimol/B2: 4.08596 | Sterimol/B3: 4.33111 | |||
| Sterimol/B4: 7.05622 | Sterimol/L: 16.3567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.738 | Positive charged surface: 355.204 | Negative charged surface: 216.533 | Volume: 312.625 | |||
| Hydrophobic surface: 285.287 | Hydrophilic surface: 286.451 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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