LigandBoxID:D08623

NAME:Tramadol;Amanda
SMILES: COc1cccc(C2(CCCCC2CN(C)C)O)c1

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08623

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C16H26NO2 264.389 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 2 -3.9377 -11.8991
LOGS LOGP    
-2.3786 3.1301    

Links to the same SMILES compounds

LIGANDBOX C07153 D01355 HTS1610-00237879 HTS1610-00237880 HTS1610-00327634
HTS1610-00327635 HTS1610-00353039 HTS1610-00353040 HTS1610-00353041 HTS1610-00353042 KSH2016-00017463
KSH2016-00060956 KSH2016-01804373
CHEMBL CHEMBL1066 CHEMBL1200336 CHEMBL1237044 CHEMBL1573765
ZINC ZINC00000853 ZINC00002200 ZINC01849532 ZINC02015652
PUBCHEM 10017651 10182152 11662792 11750895 11852170
16070107 17756776 21153321 21153322 23496251 23496252
23623939 24720956 24753093 24847942 24872954 25102824
25181691 25181692 25181693 25181694 25181825 25181826
25181827 25181828 25181829 25182131 25182220 25182221
25182222 25182223 25182224 25182367 25182497 25182498
25182499 25182500 25182501 25182502 25182503 25182647
25182648 25182649 25182650 25182651 25182967 25182968
25182969 25182970 25183119 25183120 25183121 25183122
25183123 25183124 25183255 25183257 25183402 25183403
25183542 25183543 25183544 25183545 25183547 25183690
25183691 25183692 25183693 25234671 33741 37888341
38988462 44149583 44153587 44158423 44158424 44158425
44158426 44158528 44158529 44191300 44610698 44631883
45040559 451049 451053 45114143 45114236 45371471
46239356 46783118 46851572 49831234 49846749 49849453
52951638 5523 56603003 56971643 5709841 5709842
57553488 57553489 57553490 57553491 57553494 57553496
57553497 57553500 57553502 57553504 57553505 57553506
57553507 57553508 57553509 57553516 57553517 57553518
57553520 57553522 57925496 58361194 59253440 63013
63014 63015 6602144 667511 6918933 6919029
9795736 9798200 9813907 9844700 9846419 9849305
9850758 9875211 9886732 9894932 9914845 9935438
9938961 9971980


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