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| SMILES: | P(OCC(O)C(O)C(O)C(O)C(=O)COP(=O)([O-])[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5+,6-,7+/m1/s1 |
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Potential Energy Epot(MMFF94)=-31.1997 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.108 g/mol | logS: 1.43211 | SlogP: -8.4507 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0687017 | Sterimol/B1: 2.9427 | Sterimol/B2: 3.26052 | Sterimol/B3: 4.38135 | |||
| Sterimol/B4: 4.64178 | Sterimol/L: 16.8478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.326 | Positive charged surface: 178.352 | Negative charged surface: 305.974 | Volume: 240.125 | |||
| Hydrophobic surface: 120.268 | Hydrophilic surface: 364.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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