 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(c3c1cccc3)C(=CC(N(C(=O)C)C1CCCC1)C2O)C(=O)NCCO |
| InChI: | InChI=1/C22H28N2O5/c1-13(26)24(14-6-2-3-7-14)17-12-16(22(28)23-10-11-25)19-15-8-4-5-9-18(15)29-21(19)20(17)27/h4-5,8-9,12,14,17,19-21,25,27H,2-3,6-7,10-11H2,1H3,(H,23,28)/t17-,19+,20-,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=179.477 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.475 g/mol | logS: -2.95529 | SlogP: 1.1003 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.249867 | Sterimol/B1: 2.87423 | Sterimol/B2: 3.89584 | Sterimol/B3: 4.84461 | |||
| Sterimol/B4: 7.4599 | Sterimol/L: 14.6838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.891 | Positive charged surface: 429.522 | Negative charged surface: 154.368 | Volume: 372.25 | |||
| Hydrophobic surface: 462.352 | Hydrophilic surface: 121.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.