 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C(O)C(OC2OC(=CC(O)C2O)C(=O)[O-])C1O |
| InChI: | InChI=1/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4+,6-,7+,8-,9-,11+,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=80.3836 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.258 g/mol | logS: -0.09799 | SlogP: -4.4576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.093986 | Sterimol/B1: 3.25375 | Sterimol/B2: 3.95764 | Sterimol/B3: 4.16693 | |||
| Sterimol/B4: 5.4255 | Sterimol/L: 14.2821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.481 | Positive charged surface: 312.246 | Negative charged surface: 186.234 | Volume: 258.375 | |||
| Hydrophobic surface: 188.395 | Hydrophilic surface: 310.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
