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| SMILES: | P(OC1OC(COP(=O)([O-])[O-])C(O)C1)(=O)([O-])[O-] |
| InChI: | InChI=1/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/p-4/t3-,4-,5+/m0/s1 |
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Potential Energy Epot(MMFF94)=-5.88028 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.057 g/mol | logS: 0.78186 | SlogP: -5.9875 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124562 | Sterimol/B1: 2.30248 | Sterimol/B2: 2.95329 | Sterimol/B3: 3.89686 | |||
| Sterimol/B4: 5.05785 | Sterimol/L: 12.9491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 420.607 | Positive charged surface: 142.363 | Negative charged surface: 278.244 | Volume: 187.875 | |||
| Hydrophobic surface: 114.501 | Hydrophilic surface: 306.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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