 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)C(NC(=O)CCC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(= O)[O-])c1ccc(OC)cc1 |
| InChI: | InChI=1/C35H34N2O7/c1-42-24-15-11-22(12-16-24)33(23-13-17-25(43-2)18-14-23)37-32(38)20-19-31(34(39)40)36-35(41)44-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-18,30-31,33H,19-21H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)/p-1/t31-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=110.148 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 593.656 g/mol | logS: -8.24175 | SlogP: 4.4423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.195308 | Sterimol/B1: 2.33617 | Sterimol/B2: 5.71924 | Sterimol/B3: 9.36457 | |||
| Sterimol/B4: 11.2951 | Sterimol/L: 20.8305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 972.6 | Positive charged surface: 597.374 | Negative charged surface: 365.644 | Volume: 571.5 | |||
| Hydrophobic surface: 796.664 | Hydrophilic surface: 175.936 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
