 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC(F)(F)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)[O-])ccc1 |
| InChI: | InChI=1/C17H21F3N2O3/c1-2-11-10-22(7-6-12(11)8-15(23)24)16(25)21-14-5-3-4-13(9-14)17(18,19)20/h3-5,9,11-12H,2,6-8,10H2,1H3,(H,21,25)(H,23,24)/p-1/t11-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.0667 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.352 g/mol | logS: -3.86266 | SlogP: 3.0369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0541205 | Sterimol/B1: 2.03777 | Sterimol/B2: 2.6458 | Sterimol/B3: 4.36112 | |||
| Sterimol/B4: 8.02619 | Sterimol/L: 17.1286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.871 | Positive charged surface: 304.341 | Negative charged surface: 278.531 | Volume: 315 | |||
| Hydrophobic surface: 340.745 | Hydrophilic surface: 242.126 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
