 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC=1CC(C=C(NCCCCCC(O)=O)C=1C(=O)Cc1ccccc1)(C)C |
| InChI: | InChI=1/C22H29NO4/c1-22(2)14-17(23-12-8-4-7-11-20(26)27)21(19(25)15-22)18(24)13-16-9-5-3-6-10-16/h3,5-6,9-10,14,23,25H,4,7-8,11-13,15H2,1-2H3,(H,26,27) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.477 g/mol | logS: -3.70525 | SlogP: 4.15867 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0494846 | Sterimol/B1: 2.23395 | Sterimol/B2: 4.70123 | Sterimol/B3: 4.85727 | |||
| Sterimol/B4: 7.99443 | Sterimol/L: 17.8537 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.003 | Positive charged surface: 408.365 | Negative charged surface: 230.639 | Volume: 374 | |||
| Hydrophobic surface: 430.521 | Hydrophilic surface: 208.482 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
