 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC)c1cc(ccc1C(=O)[O-])CC(=O)NC(CC(C)C)c1ccccc1N1CCCCC1 |
| InChI: | InChI=1/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/p-1/t23-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=96.8901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.587 g/mol | logS: -6.2088 | SlogP: 3.98067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190826 | Sterimol/B1: 3.313 | Sterimol/B2: 3.39114 | Sterimol/B3: 7.45253 | |||
| Sterimol/B4: 7.85323 | Sterimol/L: 17.3444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.677 | Positive charged surface: 488.573 | Negative charged surface: 250.104 | Volume: 465.25 | |||
| Hydrophobic surface: 573.478 | Hydrophilic surface: 165.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
|
