 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2cc(ccc2OC1)C(=O)N(C(CC)(C(=O)NC1CCCCC1)C)c1ccccc1 |
| InChI: | InChI=1/C25H30N2O4/c1-3-25(2,24(29)26-19-10-6-4-7-11-19)27(20-12-8-5-9-13-20)23(28)18-14-15-21-22(16-18)31-17-30-21/h5,8-9,12-16,19H,3-4,6-7,10-11,17H2,1-2H3,(H,26,29)/t25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=183.391 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.525 g/mol | logS: -5.70388 | SlogP: 4.6797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149051 | Sterimol/B1: 2.55893 | Sterimol/B2: 2.79845 | Sterimol/B3: 5.89567 | |||
| Sterimol/B4: 7.98763 | Sterimol/L: 17.3776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.249 | Positive charged surface: 450.54 | Negative charged surface: 188.709 | Volume: 409.125 | |||
| Hydrophobic surface: 519.062 | Hydrophilic surface: 120.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.