 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC(O)C(O)C(O)C(O)CC(=O)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5+,6-,7+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=22.4211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.147 g/mol | logS: 1.02198 | SlogP: -7.0858 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0392478 | Sterimol/B1: 2.72848 | Sterimol/B2: 3.21403 | Sterimol/B3: 3.46012 | |||
| Sterimol/B4: 4.25712 | Sterimol/L: 16.8335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 465.733 | Positive charged surface: 200.806 | Negative charged surface: 264.927 | Volume: 222.375 | |||
| Hydrophobic surface: 121.266 | Hydrophilic surface: 344.467 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 5 | 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 | ||||
|
