 |
 |
|
 |
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)c1cccnc 1 |
| 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)/p-1/b19-17-/t18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.7679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.391 g/mol | logS: -2.99482 | SlogP: 1.1375 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.219032 | Sterimol/B1: 3.42378 | Sterimol/B2: 3.90349 | Sterimol/B3: 6.32147 | |||
| Sterimol/B4: 7.85947 | Sterimol/L: 15.9832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.106 | Positive charged surface: 383.982 | Negative charged surface: 236.124 | Volume: 359.75 | |||
| Hydrophobic surface: 386.018 | Hydrophilic surface: 234.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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 | ||||
|
