 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2c(OC1)cc1c(C(=O)NC3C1=CC(OC(=O)C)C(OC(=O)C)C3OC(=O)C)c2O C(=O)C |
| InChI: | InChI=1/C22H21NO11/c1-8(24)31-15-6-13-12-5-14-18(30-7-29-14)20(33-10(3)26)16(12)22(28)23-17(13)21(34-11(4)27)19(15)32-9(2)25/h5-6,15,17,19,21H,7H2,1-4H3,(H,23,28)/t15-,17+,19-,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=101.412 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.406 g/mol | logS: -3.87287 | SlogP: 0.6447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.198093 | Sterimol/B1: 3.974 | Sterimol/B2: 3.98122 | Sterimol/B3: 5.57694 | |||
| Sterimol/B4: 9.31678 | Sterimol/L: 14.6339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.216 | Positive charged surface: 437.819 | Negative charged surface: 275.397 | Volume: 397.5 | |||
| Hydrophobic surface: 488.183 | Hydrophilic surface: 225.033 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.