 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])C(NC(=O)NC1CCCCC1C)Cc1ccccc1 |
| InChI: | InChI=1/C17H24N2O3/c1-12-7-5-6-10-14(12)18-17(22)19-15(16(20)21)11-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,20,21)(H2,18,19,22)/p-1/t12-,14-,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=18.6347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.382 g/mol | logS: -3.3629 | SlogP: 1.22547 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0920929 | Sterimol/B1: 2.91078 | Sterimol/B2: 3.48414 | Sterimol/B3: 4.18862 | |||
| Sterimol/B4: 7.99438 | Sterimol/L: 13.0621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.859 | Positive charged surface: 359.54 | Negative charged surface: 191.319 | Volume: 305.125 | |||
| Hydrophobic surface: 408.351 | Hydrophilic surface: 142.508 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
