LigandBoxID:D08556 | 2D | 3D |
|
|
select 3D conformers: |
SDF file
|
MOL2 file
|
| KEGG_DRUG |
| D08556 |
| MOLECULAR_FORMULA | MOLECULAR_WEIGHT | MOLECULAR_CHARGE | NUM_OF_DONOR |
| C44H69NO12 | 804.031 | 0 | 3 |
| NUM_OF_ACCEPTOR | NUM_OF_CHIRAL_ATOMS | LUMO | HOMO |
| 12 | 14 | -0.1710 | -9.3030 |
| LOGS | AGGREGATOR_PROBABILITY | CARCINOGENICITY_FN | CARCINOGENICITY_FN_AD |
| -0.636995983E+01 | 0.919408917E+00 | + | 6.9726 |