 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc(C)c(NC(=O)c2ccccc2)cc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O4/c1-14-13-16(23-21(26)17-9-5-6-10-18(17)22(27)28)11-12-19(14)24-20(25)15-7-3-2-4-8-15/h2-4,7-8,11-13,17-18H,5-6,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t17-,18+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=45.5664 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -5.0695 | SlogP: 2.74212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329552 | Sterimol/B1: 2.34754 | Sterimol/B2: 3.42593 | Sterimol/B3: 3.70745 | |||
| Sterimol/B4: 6.68478 | Sterimol/L: 19.9604 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.055 | Positive charged surface: 385.863 | Negative charged surface: 261.192 | Volume: 366.75 | |||
| Hydrophobic surface: 529.973 | Hydrophilic surface: 117.082 | |||||
| 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 | ||||
|
