 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCN(CC1)C(=O)c1ccc(NC(=O)C2C(C=CCC2C(=O)[O-])CC)cc1 |
| InChI: | InChI=1/C21H26N2O5/c1-2-14-4-3-5-17(21(26)27)18(14)19(24)22-16-8-6-15(7-9-16)20(25)23-10-12-28-13-11-23/h3-4,6-9,14,17-18H,2,5,10-13H2,1H3,(H,22,24)(H,26,27)/p-1/t14-,17+,18+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.1754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.44 g/mol | logS: -3.13678 | SlogP: 1.0659 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0445882 | Sterimol/B1: 2.3946 | Sterimol/B2: 3.51934 | Sterimol/B3: 3.88426 | |||
| Sterimol/B4: 8.60635 | Sterimol/L: 18.6285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.328 | Positive charged surface: 434.806 | Negative charged surface: 211.523 | Volume: 368.25 | |||
| Hydrophobic surface: 473.677 | Hydrophilic surface: 172.651 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
