Index

Index

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Oxacillin

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

GENERAL PROPERTIES
Molecular Formula	C19H18N3O5S
Molecular Weight (Da)	400.42832
# Atoms, heavy atoms, rotatable bonds	46     28     4
# H-bond donors / acceptors	1     5
Physiological charge	-1
Isoelectric point	1.82 [data] [plot]
Van der Waals volume (Å3)	335.52
logP (XLOGP3 CHEMAXON ALOGPS)	2.53 [data]   1.70   2.10
logS (CHEMAXON ALOGPS)	-6.25   -3.55
Molecular surface (Å2)	pol=115.56   nonpol=204.72   tot=320.28   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.48     -1.08     4.40
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.27264   B=0.11340   C=0.09146
Dipole in vacuum (Debye)	17.06     [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=0.117   [data] [plot]
Minimal projection area (Å2)	mean=57.24   [data] [plot]
Asphericity	mean=2.686   [data] [plot]
Acylindricity	mean=1.632   [data] [plot]
Kappa2	mean=0.232   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015