Index

Index

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Dicloxacillin

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

GENERAL PROPERTIES
Molecular Formula	C19H16Cl2N3O5S
Molecular Weight (Da)	469.31844
# Atoms, heavy atoms, rotatable bonds	46     30     3
# H-bond donors / acceptors	1     5
Physiological charge	-1
Isoelectric point	1.52 [data] [plot]
Van der Waals volume (Å3)	363.50
logP (XLOGP3 CHEMAXON ALOGPS)	3.78 [data]   2.91   3.43
logS (CHEMAXON ALOGPS)	-7.61   -4.17
Molecular surface (Å2)	pol=100.17   nonpol=229.99   tot=330.16   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.48     -1.21     4.27
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.21504   B=0.08813   C=0.08248
Dipole in vacuum (Debye)	18.76     [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=0.097   [data] [plot]
Minimal projection area (Å2)	mean=62.28   [data] [plot]
Asphericity	mean=2.703   [data] [plot]
Acylindricity	mean=1.622   [data] [plot]
Kappa2	mean=0.232   [data] [plot]

[chemspider]

External links

[wiki] [pubchem]

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Maintained by G. Malloci

Last modified: 06/11/2015