 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CCOc1ccc(cc1)C(CC(C)(C)C)(C)C)c1ccc(cc1NC(=O)CC(=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/h9-17,21-22H,7-8,18-20,23-24,37H2,1-6H3,(H,38,40) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=291.259 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 602.772 g/mol | logS: -10.6905 | SlogP: 7.6088 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.023372 | Sterimol/B1: 2.05338 | Sterimol/B2: 3.82278 | Sterimol/B3: 4.34808 | |||
| Sterimol/B4: 16.8487 | Sterimol/L: 26.5599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1052.37 | Positive charged surface: 714.37 | Negative charged surface: 338.003 | Volume: 603.375 | |||
| Hydrophobic surface: 784.123 | Hydrophilic surface: 268.247 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
