 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C17H24N2O5/c1-11(18-16(23)24-17(2,3)4)14(20)19-13(15(21)22)10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,18,23)(H,19,20)(H,21,22)/p-1/t11-,13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=43.4231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.38 g/mol | logS: -3.407 | SlogP: 0.37697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0866946 | Sterimol/B1: 2.11787 | Sterimol/B2: 3.20155 | Sterimol/B3: 4.05652 | |||
| Sterimol/B4: 9.205 | Sterimol/L: 15.6441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.06 | Positive charged surface: 373.182 | Negative charged surface: 237.878 | Volume: 327.875 | |||
| Hydrophobic surface: 405.948 | Hydrophilic surface: 205.112 | |||||
| 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 | ||||
|
