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| SMILES: | P(OCC1OC(O)C([NH3+])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5+,6+/m0/s1 |
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Potential Energy Epot(MMFF94)=32.6174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.143 g/mol | logS: 1.44982 | SlogP: -6.189 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156551 | Sterimol/B1: 3.28419 | Sterimol/B2: 3.28423 | Sterimol/B3: 3.70405 | |||
| Sterimol/B4: 4.72446 | Sterimol/L: 11.8372 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 403.179 | Positive charged surface: 238.85 | Negative charged surface: 164.329 | Volume: 190.75 | |||
| Hydrophobic surface: 107.075 | Hydrophilic surface: 296.104 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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