 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C23H26N2O5/c1-16(2)30-19-12-10-17(11-13-19)15-20(23(29)24-14-6-9-21(26)27)25-22(28)18-7-4-3-5-8-18/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/p-1/b20-15- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.7515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.462 g/mol | logS: -5.08763 | SlogP: 1.891 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0644357 | Sterimol/B1: 3.35182 | Sterimol/B2: 4.81382 | Sterimol/B3: 5.40898 | |||
| Sterimol/B4: 7.14045 | Sterimol/L: 20.6745 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.273 | Positive charged surface: 453.868 | Negative charged surface: 284.405 | Volume: 402.375 | |||
| Hydrophobic surface: 537.728 | Hydrophilic surface: 200.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
