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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(CC)C(=O)[O-])(=O)([O-])[O- ] |
| InChI: | InChI=1/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/p-2/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=-23.1988 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.249 g/mol | logS: -0.51726 | SlogP: -3.64728 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0838379 | Sterimol/B1: 3.2696 | Sterimol/B2: 3.78573 | Sterimol/B3: 5.22652 | |||
| Sterimol/B4: 5.81756 | Sterimol/L: 13.4326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.438 | Positive charged surface: 281.441 | Negative charged surface: 251.997 | Volume: 276.5 | |||
| Hydrophobic surface: 245.703 | Hydrophilic surface: 287.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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