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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(CC(=O)[O-])(C(=O)[O-])C)(= O)([O-])[O-] |
| InChI: | InChI=1/C13H19N2O9P/c1-7-11(18)9(8(4-14-7)6-24-25(21,22)23)5-15-13(2,12(19)20)3-10(16)17/h4,15,18H,3,5-6H2,1-2H3,(H,16,17)(H,19,20)(H2,21,22,23)/p-3/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=-4.93903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.25 g/mol | logS: -0.4537 | SlogP: -5.52718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111892 | Sterimol/B1: 2.09749 | Sterimol/B2: 3.97849 | Sterimol/B3: 4.14391 | |||
| Sterimol/B4: 9.69705 | Sterimol/L: 14.9488 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.179 | Positive charged surface: 254.648 | Negative charged surface: 304.53 | Volume: 298.375 | |||
| Hydrophobic surface: 202.506 | Hydrophilic surface: 356.673 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 8 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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