 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC(F)(F)c1cc2nc(COc3ccc(cc3)C(=O)NC(CCC(=O)[O-])C(=O)[O-])c( nc2cc1)-c1ccccc1 |
| InChI: | InChI=1/C28H22F3N3O6/c29-28(30,31)18-8-11-20-22(14-18)32-23(25(33-20)16-4-2-1-3-5-16)15-40-19-9-6-17(7-10-19)26(37)34-21(27(38)39)12-13-24(35)36/h1-11,14,21H,12-13,15H2,(H,34,37)(H,35,36)(H,38,39)/p-2/t21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=152.009 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 551.477 g/mol | logS: -6.84941 | SlogP: 2.8509 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0432188 | Sterimol/B1: 2.49109 | Sterimol/B2: 3.45779 | Sterimol/B3: 4.68293 | |||
| Sterimol/B4: 11.5392 | Sterimol/L: 20.8057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 831.202 | Positive charged surface: 374.956 | Negative charged surface: 455.412 | Volume: 471.125 | |||
| Hydrophobic surface: 477.323 | Hydrophilic surface: 353.879 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
