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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=26.1546 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: 0.0910914 | Sterimol/B1: 2.98427 | Sterimol/B2: 3.26986 | Sterimol/B3: 3.86111 | |||
| Sterimol/B4: 4.2473 | Sterimol/L: 12.3462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 416.807 | Positive charged surface: 241.215 | Negative charged surface: 175.592 | Volume: 190.125 | |||
| Hydrophobic surface: 96.0177 | Hydrophilic surface: 320.7893 | |||||
| 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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