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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(C(O)C)C(=O)[O-])(=O)([O-]) [O-] |
| InChI: | InChI=1/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/p-2/t7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-18.3291 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.248 g/mol | logS: -0.11295 | SlogP: -4.67648 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168961 | Sterimol/B1: 2.14282 | Sterimol/B2: 4.07891 | Sterimol/B3: 4.47567 | |||
| Sterimol/B4: 9.48932 | Sterimol/L: 12.8881 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.952 | Positive charged surface: 276.562 | Negative charged surface: 243.39 | Volume: 280.625 | |||
| Hydrophobic surface: 212.62 | Hydrophilic surface: 307.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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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