 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1CNC(=O)\C(=C\c1oc(cc1)-c1cc(ccc1)C(=O)[O-])\C#N |
| InChI: | InChI=1/C20H18N2O5/c21-11-15(19(23)22-12-17-5-2-8-26-17)10-16-6-7-18(27-16)13-3-1-4-14(9-13)20(24)25/h1,3-4,6-7,9-10,17H,2,5,8,12H2,(H,22,23)(H,24,25)/p-1/b15-10+/t17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=47.5729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.365 g/mol | logS: -5.49541 | SlogP: 1.51228 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0359368 | Sterimol/B1: 3.16549 | Sterimol/B2: 4.11152 | Sterimol/B3: 5.51323 | |||
| Sterimol/B4: 6.59204 | Sterimol/L: 18.9118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.926 | Positive charged surface: 363.481 | Negative charged surface: 274.445 | Volume: 341.375 | |||
| Hydrophobic surface: 441.8 | Hydrophilic surface: 196.126 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
