 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(NC(C(=O)N1CCCC1C(=O)[O-])C)CCc1ccccc1)CC |
| InChI: | InChI=1/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p-1/t14-,16+,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.3642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.445 g/mol | logS: -3.32646 | SlogP: 0.26987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0711209 | Sterimol/B1: 2.42141 | Sterimol/B2: 3.43486 | Sterimol/B3: 4.37375 | |||
| Sterimol/B4: 11.2238 | Sterimol/L: 17.4654 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.466 | Positive charged surface: 427.758 | Negative charged surface: 257.708 | Volume: 372.625 | |||
| Hydrophobic surface: 513.731 | Hydrophilic surface: 171.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
