 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)C(NC(=O)c1ccccc1O)C(=O)NCCCOCC |
| InChI: | InChI=1/C21H26N2O5/c1-3-28-14-6-13-22-21(26)19(15-9-11-16(27-2)12-10-15)23-20(25)17-7-4-5-8-18(17)24/h4-5,7-12,19,24H,3,6,13-14H2,1-2H3,(H,22,26)(H,23,25)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=95.2091 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.448 g/mol | logS: -3.83153 | SlogP: 2.5102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0726393 | Sterimol/B1: 3.77113 | Sterimol/B2: 4.33758 | Sterimol/B3: 4.66306 | |||
| Sterimol/B4: 9.06103 | Sterimol/L: 20.2672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.704 | Positive charged surface: 506.411 | Negative charged surface: 216.293 | Volume: 379.25 | |||
| Hydrophobic surface: 577.717 | Hydrophilic surface: 144.987 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.