 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(Cc1ccc(cc1)C)C(=O)NC(C(=O)[O-])C)c1ccccc1 |
| InChI: | InChI=1/C20H22N2O4/c1-13-8-10-15(11-9-13)12-17(19(24)21-14(2)20(25)26)22-18(23)16-6-4-3-5-7-16/h3-11,14,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/p-1/t14-,17+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=79.3356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.398 g/mol | logS: -4.59037 | SlogP: 0.59069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128283 | Sterimol/B1: 2.46043 | Sterimol/B2: 3.80614 | Sterimol/B3: 3.94205 | |||
| Sterimol/B4: 10.4398 | Sterimol/L: 15.3497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.294 | Positive charged surface: 351.453 | Negative charged surface: 281.841 | Volume: 346.5 | |||
| Hydrophobic surface: 470.045 | Hydrophilic surface: 163.249 | |||||
| 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 | ||||
|
