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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(CCC)C(=O)[O-])(=O)([O-])[O -] |
| InChI: | InChI=1/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=-26.8952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.276 g/mol | logS: -1.03248 | SlogP: -3.25718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.244234 | Sterimol/B1: 2.48295 | Sterimol/B2: 5.09183 | Sterimol/B3: 6.16828 | |||
| Sterimol/B4: 7.42247 | Sterimol/L: 12.6043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.257 | Positive charged surface: 303.395 | Negative charged surface: 253.862 | Volume: 295.5 | |||
| Hydrophobic surface: 262.36 | Hydrophilic surface: 294.897 | |||||
| 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: 1 | ||||
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