 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C1CCCC1)c1ccc(cc1)C(NC(=O)Cc1ccccc1)CC(=O)[O-] |
| InChI: | InChI=1/C22H25NO4/c24-21(14-16-6-2-1-3-7-16)23-20(15-22(25)26)17-10-12-19(13-11-17)27-18-8-4-5-9-18/h1-3,6-7,10-13,18,20H,4-5,8-9,14-15H2,(H,23,24)(H,25,26)/p-1/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.1335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.437 g/mol | logS: -4.50489 | SlogP: 2.64347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0557934 | Sterimol/B1: 2.96541 | Sterimol/B2: 3.19715 | Sterimol/B3: 4.59598 | |||
| Sterimol/B4: 9.7412 | Sterimol/L: 18.3338 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.271 | Positive charged surface: 419.279 | Negative charged surface: 247.992 | Volume: 364.75 | |||
| Hydrophobic surface: 558.075 | Hydrophilic surface: 109.196 | |||||
| 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: 1 | ||||
|
