Index

Index

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Levofloxacin

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

GENERAL PROPERTIES
Molecular Formula	C18H19FN3N3O4
Molecular Weight (Da)	360.3595632
# Atoms, heavy atoms, rotatable bonds	45     26     2
# H-bond donors / acceptors	0     7
Physiological charge	-1
Isoelectric point	5.97 [data] [plot]
Van der Waals volume (Å3)	308.00
logP (XLOGP3 CHEMAXON ALOGPS)	0.82 [data]   0.65   1.63
logS (CHEMAXON ALOGPS)	-2.91   -1.72
Molecular surface (Å2)	pol=41.27   nonpol=260.80   tot=302.07   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.09     -0.95     4.14
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.46731   B=0.10964   C=0.09206
Dipole in vacuum (Debye)	25.95     [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=0.072   [data] [plot]
Minimal projection area (Å2)	mean=46.78   [data] [plot]
Asphericity	mean=3.255   [data] [plot]
Acylindricity	mean=1.525   [data] [plot]
Kappa2	mean=0.397   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015