 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CCCC(=O)NC1CCCc2c1cccc2)c1ccccc1OCC |
| InChI: | InChI=1/C22H27NO3/c1-2-25-20-13-5-6-14-21(20)26-16-8-15-22(24)23-19-12-7-10-17-9-3-4-11-18(17)19/h3-6,9,11,13-14,19H,2,7-8,10,12,15-16H2,1H3,(H,23,24)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=81.4383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.462 g/mol | logS: -4.73787 | SlogP: 4.53357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0562198 | Sterimol/B1: 2.07066 | Sterimol/B2: 2.4591 | Sterimol/B3: 5.73745 | |||
| Sterimol/B4: 8.25943 | Sterimol/L: 18.5827 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.682 | Positive charged surface: 468.559 | Negative charged surface: 207.123 | Volume: 364.75 | |||
| Hydrophobic surface: 605.452 | Hydrophilic surface: 70.23 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.