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| SMILES: | OCc1c[nH+]c(C)c([O-])c1C1[NH2+]C(CC1(C(=O)[O-])C(=O)[O-])C(= O)[O-] |
| InChI: | InChI=1/C14H16N2O8/c1-5-9(18)8(6(4-17)3-15-5)10-14(12(21)22,13(23)24)2-7(16-10)11(19)20/h3,7,10,16-18H,2,4H2,1H3,(H,19,20)(H,21,22)(H,23,24)/p-2/t7-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=8.80408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.272 g/mol | logS: -0.55189 | SlogP: -5.57998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.187324 | Sterimol/B1: 2.10374 | Sterimol/B2: 3.90877 | Sterimol/B3: 4.48666 | |||
| Sterimol/B4: 8.44982 | Sterimol/L: 11.6102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.237 | Positive charged surface: 262.329 | Negative charged surface: 225.908 | Volume: 273.75 | |||
| Hydrophobic surface: 164.304 | Hydrophilic surface: 323.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 7 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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