 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccccc1C(=O)NCc1ccccc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O4/c25-20(23-14-15-8-2-1-3-9-15)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(27)28/h1-3,6-9,12-13,16-17H,4-5,10-11,14H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t16-,17+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.2903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -4.85307 | SlogP: 2.3778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0827558 | Sterimol/B1: 3.16846 | Sterimol/B2: 4.48227 | Sterimol/B3: 4.74392 | |||
| Sterimol/B4: 7.62229 | Sterimol/L: 18.448 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.099 | Positive charged surface: 397.706 | Negative charged surface: 262.394 | Volume: 367.375 | |||
| Hydrophobic surface: 532.921 | Hydrophilic surface: 127.178 | |||||
| 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 | ||||
|
