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| SMILES: | P(O)(O)(=O)C(NCc1c([O-])c([nH+]cc1COP(=O)([O-])[O-])C)(CC)C |
| InChI: | InChI=1/C12H22N2O8P2/c1-4-12(3,23(16,17)18)14-6-10-9(7-22-24(19,20)21)5-13-8(2)11(10)15/h5,14-15H,4,6-7H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=-37.0826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.246 g/mol | logS: 0.00099 | SlogP: -1.91588 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135968 | Sterimol/B1: 2.16641 | Sterimol/B2: 5.68466 | Sterimol/B3: 5.91588 | |||
| Sterimol/B4: 6.15353 | Sterimol/L: 12.8774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.73 | Positive charged surface: 291.297 | Negative charged surface: 276.433 | Volume: 308 | |||
| Hydrophobic surface: 233.052 | Hydrophilic surface: 334.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 1 | |||
| 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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