LigandBoxID:D01192

SMILES: CN(CCC=C2c1ccccc1COc3ccc(cc32)CC(=O)O)C

2D 3D

SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D01192

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H23NO3 337.419 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -1.4144 -6.9172
LOGS LOGP    
-4.9219 4.3017    

Links to the same SMILES compounds

LIGANDBOX C07789 D08293 HTS1306-02448406
CHEMBL CHEMBL1189432 CHEMBL1719 CHEMBL65699
ZINC ZINC00001850 ZINC00897253
PUBCHEM 21893738 24759803 24884869 25191009 25216833
25216834 25216955 25216956 25216957 25271818 28125512
44305880 44539405 44539406 44539407 44539408 44539409
44539500 46220534 46840182 46840183 46840184 46840185
46840186 46840187 46840188 46840189 46840190 46840336
46840337 46840338 46840339 46840340 46840341 46840342
46840343 46840344 46840490 46840491 46840492 46840493
46840494 46840630 46840631 46840632 46840633 46840634
46840762 46840763 46840764 46840765 46840766 46840894
46840895 46840896 46840897 46840898 46841031 46841032
46841033 46841034 46841035 46841160 46841161 46841162
46841163 46841164 46841295 46841296 46841297 46841298
46841299 46841438 46841439 46841440 46841441 46841442
46841588 46841589 46841590 46841591 46841592 46841739
46841740 46841741 46841742 46841743 46841885 46841886
46841887 46841888 46841889 46842039 46842040 46842041
46842042 46842043 46842188 46842189 46842190 46842191
46842192 46842338 46842339 46842340 46842341 46842342
46842343 46842477 49821868 5281071 5282402 5284599
56832515 57501977 57501978 58986832 59218763 60864
60865 9917198


[Back to top page]