Index

Index

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Enoxacin

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

GENERAL PROPERTIES
Molecular Formula	C15H17FN4O3
Molecular Weight (Da)	320.3188832
# Atoms, heavy atoms, rotatable bonds	40     23     3
# H-bond donors / acceptors	1     6
Physiological charge	0
Isoelectric point	7.19 [data] [plot]
Van der Waals volume (Å3)	274.17
logP (XLOGP3 CHEMAXON ALOGPS)	-0.67 [data]   -0.98   0.21
logS (CHEMAXON ALOGPS)	-3.02   -3.36
Molecular surface (Å2)	pol=141.02   nonpol=133.18   tot=274.20   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.18     -1.36     3.82
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.56346   B=0.13514   C=0.11171
Dipole in vacuum (Debye)	43.75     [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=0.108   [data] [plot]
Minimal projection area (Å2)	mean=43.98   [data] [plot]
Asphericity	mean=2.992   [data] [plot]
Acylindricity	mean=1.584   [data] [plot]
Kappa2	mean=0.364   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015