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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]CCCCC([NH3+])C(=O)[O-])(=O)( [O-])[O-] |
| InChI: | InChI=1/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=-75.2966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.326 g/mol | logS: -0.26056 | SlogP: -4.64508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0682413 | Sterimol/B1: 2.09699 | Sterimol/B2: 3.77982 | Sterimol/B3: 4.2087 | |||
| Sterimol/B4: 9.16611 | Sterimol/L: 16.584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.15 | Positive charged surface: 378.034 | Negative charged surface: 220.116 | Volume: 321.875 | |||
| Hydrophobic surface: 273.214 | Hydrophilic surface: 324.936 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 3 | |||
| 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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