LigandBoxID:D06068

NAME:Temsirolimus;Torisel
SMILES: COC3CC2CCC(C(C(C(N4CCCCC4C(OC(C(CC1CCC(C(C1)OC)OC(C(CO)(CO)C)=O)C)CC(C(C=C(C(C(C(C(CC(C=CC=CC=C3C)C)C)=O)OC)O)C)C)=O)=O)=O)=O)(O2)O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D06068

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C56H87NO16 1030.303 0 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
16 15 -0.4564 -8.4839
LOGS LOGP    
-10.7125 2.4840    

Links to the same SMILES compounds

LIGANDBOX C15182
CHEMBL CHEMBL1201182 CHEMBL1977246
PUBCHEM 148191 16061482 16061488 16722914 16722915
18293305 18293306 18293307 18523813 18523814 20679390
22525119 22829018 23305221 23308413 23351778 23375915
23375930 23375931 23724530 24847874 25200276 25207677
25226559 25226560 25227295 25255942 388784 44219133
44476486 49849720 49849721 52914561 53486199 54608508
56845670 57369415 57968260 58225486 5938194 59756828
59965665 6440033 6918289 9833798 9876533 9877052
9877084


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