 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCc1ccccc1)c1c2[nH]c3c(CCCC3C(=O)[O-])c2ccc1 |
| InChI: | InChI=1/C21H20N2O3/c24-20(22-12-13-6-2-1-3-7-13)16-10-4-8-14-15-9-5-11-17(21(25)26)19(15)23-18(14)16/h1-4,6-8,10,17,23H,5,9,11-12H2,(H,22,24)(H,25,26)/p-1/t17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=55.7662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.394 g/mol | logS: -4.80847 | SlogP: 2.53407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0514373 | Sterimol/B1: 2.95035 | Sterimol/B2: 4.81013 | Sterimol/B3: 5.27596 | |||
| Sterimol/B4: 5.78012 | Sterimol/L: 17.7294 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.173 | Positive charged surface: 357.833 | Negative charged surface: 244.686 | Volume: 334.25 | |||
| Hydrophobic surface: 480.563 | Hydrophilic surface: 127.61 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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 | ||||
|
