LigandBoxID:D00407

NAME:Methylprednisolone;Medrol
SMILES: OCC(C4(CCC3C1CC(C2=CC(C=CC2(C1C(CC43C)O)C)=O)C)O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00407

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H30O5 374.477 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 8 -0.4225 -10.1841
LOGS LOGP    
-3.6992 1.9120    

Links to the same SMILES compounds

LIGANDBOX HTS1610-04520425 HTS1610-04520426 KSH2016-00021380 KSH2016-01633353
CHEMBL CHEMBL1200844 CHEMBL1445738 CHEMBL1563152 CHEMBL190259 CHEMBL605251
CHEMBL650
ZINC ZINC03831086 ZINC03831087 ZINC03831088 ZINC03831089 ZINC03875560
ZINC03881944 ZINC03881945 ZINC03881946 ZINC06507053 ZINC09302031 ZINC09302032
ZINC11592703 ZINC11592704 ZINC11592705 ZINC15919773 ZINC15919774 ZINC15919775
ZINC16969335 ZINC21984880 ZINC36377958
PUBCHEM 11535282 11869640 11869641 11869642 11972591
15560506 16394598 164144 16742588 16757703 192126
22796907 22811656 24867268 24883465 26864399 26864400
2733846 40467201 40467202 41007784 41007785 4159
42051997 42051998 44276950 44295021 44610684 45357320
46782298 46836240 46874381 49800030 51397094 51397095
51489217 53483044 56626496 5702085 57157812 58352583
59351093 59582254 6336764 6400916 6741 7059648
969500 9892716 9892717


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