 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1CNC(=O)/C(/NC(=O)C)=C\c1ccccc1 |
| InChI: | InChI=1/C16H20N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,17,20)(H,18,19)/b15-10-/t14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.7621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.347 g/mol | logS: -2.97733 | SlogP: 1.4588 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0261646 | Sterimol/B1: 2.19794 | Sterimol/B2: 2.54156 | Sterimol/B3: 3.37968 | |||
| Sterimol/B4: 7.20826 | Sterimol/L: 16.7949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.851 | Positive charged surface: 361.325 | Negative charged surface: 185.526 | Volume: 286 | |||
| Hydrophobic surface: 467.446 | Hydrophilic surface: 79.405 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
