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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)=16.8211 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: 0.0759341 | Sterimol/B1: 2.92666 | Sterimol/B2: 2.98442 | Sterimol/B3: 3.37111 | |||
| Sterimol/B4: 3.88163 | Sterimol/L: 15.0932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 436.366 | Positive charged surface: 178.936 | Negative charged surface: 257.431 | Volume: 200.375 | |||
| Hydrophobic surface: 102.957 | Hydrophilic surface: 333.409 | |||||
| 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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