Index

Index

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Norfloxacin

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

GENERAL PROPERTIES
Molecular Formula	C16H18FN3O3
Molecular Weight (Da)	319.3308232
# Atoms, heavy atoms, rotatable bonds	41     23     3
# H-bond donors / acceptors	1     5
Physiological charge	0
Isoelectric point	7.38 [data] [plot]
Van der Waals volume (Å3)	279.05
logP (XLOGP3 CHEMAXON ALOGPS)	0.58 [data]   -0.92   0.91
logS (CHEMAXON ALOGPS)	-2.66   -3.37
Molecular surface (Å2)	pol=124.77   nonpol=151.55   tot=276.32   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.13     -1.10     4.03
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.56269   B=0.13009   C=0.10853
Dipole in vacuum (Debye)	44.23     [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=0.106   [data] [plot]
Minimal projection area (Å2)	mean=44.23   [data] [plot]
Asphericity	mean=3.078   [data] [plot]
Acylindricity	mean=1.531   [data] [plot]
Kappa2	mean=0.382   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015