 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NCCC(=O)[O-])cc1 |
| InChI: | InChI=1/C19H24FN3O5/c1-11(2)17(19(28)21-8-7-16(25)26)22-18(27)12-9-15(24)23(10-12)14-5-3-13(20)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3,(H,21,28)(H,22,27)(H,25,26)/p-1/t12-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=30.9341 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.407 g/mol | logS: -2.7773 | SlogP: -0.4244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622534 | Sterimol/B1: 2.34251 | Sterimol/B2: 2.95308 | Sterimol/B3: 5.57788 | |||
| Sterimol/B4: 6.49531 | Sterimol/L: 21.3001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.795 | Positive charged surface: 378.662 | Negative charged surface: 276.132 | Volume: 360 | |||
| Hydrophobic surface: 418.811 | Hydrophilic surface: 235.984 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
