 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O4/c1-14(2)13-28-17-9-7-15(8-10-17)21(25)24-20(22(26)27)11-16-12-23-19-6-4-3-5-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27)/p-1/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=73.2354 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -4.6877 | SlogP: 2.29367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0512282 | Sterimol/B1: 3.51204 | Sterimol/B2: 3.8185 | Sterimol/B3: 4.12184 | |||
| Sterimol/B4: 7.8789 | Sterimol/L: 19.7156 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.584 | Positive charged surface: 399.129 | Negative charged surface: 266.94 | Volume: 373.5 | |||
| Hydrophobic surface: 481.239 | Hydrophilic surface: 187.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
