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| SMILES: | P(OCC1(OC(COP(=O)([O-])[O-])C(O)C1O)O)(=O)([O-])[O-] |
| InChI: | InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=-16.0135 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.082 g/mol | logS: 1.21348 | SlogP: -7.6542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0946878 | Sterimol/B1: 2.61396 | Sterimol/B2: 2.88862 | Sterimol/B3: 3.58342 | |||
| Sterimol/B4: 5.54116 | Sterimol/L: 14.6283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 448.82 | Positive charged surface: 167.547 | Negative charged surface: 281.273 | Volume: 214.125 | |||
| Hydrophobic surface: 120.385 | Hydrophilic surface: 328.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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