 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1cc(ccc1NC(=O)Cc1ccccc1)Cc1cc(C(=O)[O-])c(NC(=O)Cc 2ccccc2)cc1 |
| InChI: | InChI=1/C31H26N2O6/c34-28(18-20-7-3-1-4-8-20)32-26-13-11-22(16-24(26)30(36)37)15-23-12-14-27(25(17-23)31(38)39)33-29(35)19-21-9-5-2-6-10-21/h1-14,16-17H,15,18-19H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/p-2 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.6376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.541 g/mol | logS: -8.02388 | SlogP: 2.36671 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0757534 | Sterimol/B1: 2.44836 | Sterimol/B2: 4.85529 | Sterimol/B3: 6.81172 | |||
| Sterimol/B4: 10.2394 | Sterimol/L: 22.7064 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 858.991 | Positive charged surface: 445.475 | Negative charged surface: 413.516 | Volume: 491.5 | |||
| Hydrophobic surface: 644.972 | Hydrophilic surface: 214.019 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
