 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2c(cc(cc2)C)/C(=N/CCCCCC(=O)[O-])/C=C1c1ccccc1 |
| InChI: | InChI=1/C22H23NO3/c1-16-11-12-20-18(14-16)19(23-13-7-3-6-10-22(24)25)15-21(26-20)17-8-4-2-5-9-17/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3,(H,24,25)/p-1/b23-19- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=74.9458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.422 g/mol | logS: -5.8607 | SlogP: 3.52792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417053 | Sterimol/B1: 2.33869 | Sterimol/B2: 3.04144 | Sterimol/B3: 4.00559 | |||
| Sterimol/B4: 10.1487 | Sterimol/L: 19.64 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.228 | Positive charged surface: 413.201 | Negative charged surface: 257.027 | Volume: 354.625 | |||
| Hydrophobic surface: 560.008 | Hydrophilic surface: 110.22 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
