 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C19H22N2O5/c20-16(22)12-15(18(24)25)21-17(23)14-6-4-13(5-7-14)8-11-19(26)9-2-1-3-10-19/h4-7,15,26H,1-3,9-10,12H2,(H2,20,22)(H,21,23)(H,24,25)/p-1/t15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=41.1417 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.386 g/mol | logS: -4.11818 | SlogP: -0.542992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062875 | Sterimol/B1: 2.382 | Sterimol/B2: 2.6057 | Sterimol/B3: 4.91194 | |||
| Sterimol/B4: 6.61746 | Sterimol/L: 17.6885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.619 | Positive charged surface: 377.412 | Negative charged surface: 251.207 | Volume: 338.5 | |||
| Hydrophobic surface: 381.964 | Hydrophilic surface: 246.655 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
