 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(C)C)C(=O)[O-])C(NC(=O)C)Cc1ccccc1 |
| InChI: | InChI=1/C16H22N2O4/c1-10(2)14(16(21)22)18-15(20)13(17-11(3)19)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t13-,14+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.9845 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.354 g/mol | logS: -2.75945 | SlogP: -0.37553 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0694604 | Sterimol/B1: 2.31078 | Sterimol/B2: 2.70141 | Sterimol/B3: 3.86882 | |||
| Sterimol/B4: 7.83373 | Sterimol/L: 15.5426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.431 | Positive charged surface: 316.598 | Negative charged surface: 236.833 | Volume: 301.25 | |||
| Hydrophobic surface: 391.222 | Hydrophilic surface: 162.209 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
|
