 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CCCC(O)=O)C(=O)C\1=O)c1cccnc1 |
| InChI: | InChI=1/C21H20N2O6/c1-29-15-8-6-13(7-9-15)19(26)17-18(14-4-2-10-22-12-14)23(21(28)20(17)27)11-3-5-16(24)25/h2,4,6-10,12,18,26H,3,5,11H2,1H3,(H,24,25)/b19-17+/t18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=96.5571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.399 g/mol | logS: -2.73437 | SlogP: 2.4722 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0876294 | Sterimol/B1: 3.39423 | Sterimol/B2: 3.61793 | Sterimol/B3: 4.25057 | |||
| Sterimol/B4: 8.43422 | Sterimol/L: 19.2364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.077 | Positive charged surface: 415.797 | Negative charged surface: 229.28 | Volume: 359.875 | |||
| Hydrophobic surface: 436.297 | Hydrophilic surface: 208.78 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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 | ||||
|
