 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(OC(C(=O)[O-])C)C(N(C(O)=O)C)C1O |
| InChI: | InChI=1/C11H19NO9/c1-4(9(15)16)20-8-6(12(2)11(18)19)10(17)21-5(3-13)7(8)14/h4-8,10,13-14,17H,3H2,1-2H3,(H,15,16)(H,18,19)/p-1/t4-,5-,6+,7+,8-,10-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.9626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.263 g/mol | logS: 0.38766 | SlogP: -3.4412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.285937 | Sterimol/B1: 2.51914 | Sterimol/B2: 3.50523 | Sterimol/B3: 5.34904 | |||
| Sterimol/B4: 6.51263 | Sterimol/L: 12.2612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.724 | Positive charged surface: 310.477 | Negative charged surface: 166.247 | Volume: 257 | |||
| Hydrophobic surface: 201.316 | Hydrophilic surface: 275.408 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | ||||
|
