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| SMILES: | P(O)(O)(=O)CC1CC(O)(CC(O)C1O)C(=O)[O-] |
| InChI: | InChI=1/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/p-1/t4-,5-,6+,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=-7.6363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.166 g/mol | logS: 0.8016 | SlogP: -4.2933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175661 | Sterimol/B1: 2.85339 | Sterimol/B2: 3.16811 | Sterimol/B3: 3.7991 | |||
| Sterimol/B4: 5.81818 | Sterimol/L: 12.4112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 413.365 | Positive charged surface: 221.074 | Negative charged surface: 192.29 | Volume: 205.625 | |||
| Hydrophobic surface: 108.413 | Hydrophilic surface: 304.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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