Index Index

Linezolid



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FORCE-FIELD PARAMETERS
GAFF files [pdb]
[frcmod]
[prep_chelpg]
[prep_mk]
[prep_mk_hf]


GENERAL PROPERTIES
Molecular Formula C16H20FN3O4
Molecular Weight (Da) 337.346103
# Atoms, heavy atoms, rotatable bonds 44     24     4
# H-bond donors / acceptors 1     5
Physiological charge 0
Isoelectric point 6.68 [data] [plot]
Van der Waals volume (Å3) 293.77
logP (XLOGP3 CHEMAXON ALOGPS) 0.69 [data]   0.64   0.61
logS (CHEMAXON ALOGPS) -3.15   -2.37
Molecular surface (Å2) pol=121.59   nonpol=181.03   tot=302.62   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.44     -0.29     5.15
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.86813   B=0.07017   C=0.06630
Dipole in vacuum (Debye) 2.79     [fig]
COMPUTED MD PROPERTIES
First and second water shells [data] [plot]
Intramolecular / water H-bonds [data] [data]
Cluster analysis [txt] [pdb] [tgz]
Root mean square fluctuation (nm) mean=0.161   [data] [plot]
Minimal projection area (Å2) mean=43.40   [data] [plot]
Asphericity mean=4.228   [data] [plot]
Acylindricity mean=0.977   [data] [plot]
Kappa2 mean=0.614   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



Maintained by G. Malloci Last modified: 30/07/2015