Index

Index

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Cefoxitin

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

GENERAL PROPERTIES
Molecular Formula	C16H16N3O7S2
Molecular Weight (Da)	426.44414
# Atoms, heavy atoms, rotatable bonds	44   28   8
# H-bond donors / acceptors	2     6
Physiological charge	-1
Isoelectric point	undefined [data] [plot]
Van der Waals volume (Å3)	337.14
logP (XLOGP3 CHEMAXON ALOGPS)	-0.17 [data]   0.29   0.49
logS (CHEMAXON ALOGPS)	-4.00   -3.04
Molecular surface (Å2)	pol=178.89   nonpol=155.96   tot=334.85   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.59     -0.75     4.84
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.28473   B=0.06748   C=0.06524
Dipole in vacuum (Debye)	16.71     [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=0.141   [data] [plot]
Minimal projection area (Å2)	mean=57.76   [data] [plot]
Asphericity	mean=3.341   [data] [plot]
Acylindricity	mean=1.499   [data] [plot]
Kappa2	mean=0.350   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015