 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(OC(C(=O)[O-])C)C(O)C(NC(=O)C)C1O |
| InChI: | InChI=1/C11H19NO8/c1-4(10(16)17)19-9-6(3-13)20-11(18)7(8(9)15)12-5(2)14/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6+,7+,8+,9+,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.1388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.264 g/mol | logS: -0.0612 | SlogP: -3.9149 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0986552 | Sterimol/B1: 2.55074 | Sterimol/B2: 4.42853 | Sterimol/B3: 4.55194 | |||
| Sterimol/B4: 6.47761 | Sterimol/L: 13.4815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.347 | Positive charged surface: 297.382 | Negative charged surface: 195.966 | Volume: 249.375 | |||
| Hydrophobic surface: 220.43 | Hydrophilic surface: 272.917 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
