 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H28N2O5/c1-4-5-11-15(17(22)21-16(13(2)3)18(23)24)20-19(25)26-12-14-9-7-6-8-10-14/h6-10,13,15-16H,4-5,11-12H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/p-1/t15-,16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=33.3637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.434 g/mol | logS: -4.32686 | SlogP: 1.6287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0730759 | Sterimol/B1: 2.46145 | Sterimol/B2: 3.26344 | Sterimol/B3: 3.83339 | |||
| Sterimol/B4: 11.5549 | Sterimol/L: 17.7009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.175 | Positive charged surface: 432.423 | Negative charged surface: 253.753 | Volume: 362.5 | |||
| Hydrophobic surface: 479.403 | Hydrophilic surface: 206.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
