 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC1=CN(C2OC(C(O)CO)C([NH3+])C2)C(=O)NC1=O |
| InChI: | InChI=1/C10H14FN3O5/c11-4-2-14(10(18)13-9(4)17)7-1-5(12)8(19-7)6(16)3-15/h2,5-8,15-16H,1,3,12H2,(H,13,17,18)/p+1/t5-,6-,7+,8-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=22.9493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.244 g/mol | logS: -0.33217 | SlogP: -2.4633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0917775 | Sterimol/B1: 2.80384 | Sterimol/B2: 3.43374 | Sterimol/B3: 3.54138 | |||
| Sterimol/B4: 6.13518 | Sterimol/L: 12.5537 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 448.571 | Positive charged surface: 286.886 | Negative charged surface: 161.686 | Volume: 228.5 | |||
| Hydrophobic surface: 184.553 | Hydrophilic surface: 264.018 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
