 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CCOc1ccc(cc1)C(CC(C)(C)C)(C)C)c1ccc(cc1NC(=O)\C=C(\O)/c1cc (N)ccc1)C(OCCCC)=O |
| InChI: | InChI=1/C36H46N2O6/c1-7-8-18-44-34(41)26-12-17-32(30(22-26)38-33(40)23-31(39)25-10-9-11-28(37)21-25)43-20-19-42-29-15-13-27(14-16-29)36(5,6)24-35(2,3)4/h9-17,21-23,39H,7-8,18-20,24,37H2,1-6H3,(H,38,40)/b31-23+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=291.15 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 602.772 g/mol | logS: -10.6571 | SlogP: 7.9349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0253702 | Sterimol/B1: 2.09637 | Sterimol/B2: 3.55409 | Sterimol/B3: 4.59489 | |||
| Sterimol/B4: 13.2478 | Sterimol/L: 26.457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1019.07 | Positive charged surface: 701.5 | Negative charged surface: 317.567 | Volume: 604.5 | |||
| Hydrophobic surface: 767.477 | Hydrophilic surface: 251.593 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
