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| SMILES: | P(OCC(O)C(O)C(O)CC(=O)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=18.3026 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 285.121 g/mol | logS: 0.81944 | SlogP: -6.4467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0833845 | Sterimol/B1: 2.95033 | Sterimol/B2: 3.21242 | Sterimol/B3: 3.7248 | |||
| Sterimol/B4: 3.92489 | Sterimol/L: 15.1361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 433.992 | Positive charged surface: 177.58 | Negative charged surface: 256.413 | Volume: 201.875 | |||
| Hydrophobic surface: 102.062 | Hydrophilic surface: 331.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 5 | 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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