 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C20H22N2O5/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)/p-1/t14-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.2342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.397 g/mol | logS: -4.19327 | SlogP: 1.04507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698287 | Sterimol/B1: 2.28421 | Sterimol/B2: 3.21487 | Sterimol/B3: 3.99202 | |||
| Sterimol/B4: 11.217 | Sterimol/L: 17.844 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.336 | Positive charged surface: 369.946 | Negative charged surface: 291.39 | Volume: 354.25 | |||
| Hydrophobic surface: 485.285 | Hydrophilic surface: 176.051 | |||||
| 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 | ||||
|
