 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C22H26N2O5/c1-15(2)19(21(26)27)24-20(25)18(13-16-9-5-3-6-10-16)23-22(28)29-14-17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/p-1/t18-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=59.652 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.451 g/mol | logS: -4.59681 | SlogP: 1.68117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0896601 | Sterimol/B1: 2.39826 | Sterimol/B2: 3.16503 | Sterimol/B3: 6.0437 | |||
| Sterimol/B4: 9.73224 | Sterimol/L: 17.7367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.34 | Positive charged surface: 403.872 | Negative charged surface: 297.468 | Volume: 387.625 | |||
| Hydrophobic surface: 519.872 | Hydrophilic surface: 181.468 | |||||
| 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 | ||||
|
