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| SMILES: | P(O)(O)(=O)C(NCc1c([O-])c([nH+]cc1COP(=O)([O-])[O-])C)C |
| InChI: | InChI=1/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/p-2/t7-/m1/s1 |
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Potential Energy Epot(MMFF94)=-40.4612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.192 g/mol | logS: 0.7052 | SlogP: -2.69608 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07268 | Sterimol/B1: 2.01714 | Sterimol/B2: 3.00821 | Sterimol/B3: 3.58105 | |||
| Sterimol/B4: 9.93279 | Sterimol/L: 12.8074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.238 | Positive charged surface: 264.06 | Negative charged surface: 264.178 | Volume: 275.5 | |||
| Hydrophobic surface: 200.851 | Hydrophilic surface: 327.387 | |||||
| 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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