 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC=1N(C2OC(CO)C(O)C2[O-])C(=O)NC(=O)C=1 |
| InChI: | InChI=1/C9H10FN2O6/c10-4-1-5(14)11-9(17)12(4)8-7(16)6(15)3(2-13)18-8/h1,3,6-8,13,15H,2H2,(H,11,14,17)/q-1/t3-,6+,7-,8-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=0.956481 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 261.185 g/mol | logS: -0.62162 | SlogP: -1.6648 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186664 | Sterimol/B1: 2.50767 | Sterimol/B2: 3.44081 | Sterimol/B3: 4.19679 | |||
| Sterimol/B4: 6.07845 | Sterimol/L: 12.3752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 401.355 | Positive charged surface: 214.702 | Negative charged surface: 186.653 | Volume: 197.125 | |||
| Hydrophobic surface: 158.107 | Hydrophilic surface: 243.248 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
