Index Index

Fleroxacin



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


GENERAL PROPERTIES
Molecular Formula C17H17F3N3O3
Molecular Weight (Da) 368.3303896
# Atoms, heavy atoms, rotatable bonds 43     26     4
# H-bond donors / acceptors 0     6
Physiological charge -1
Isoelectric point 5.79 [data] [plot]
Van der Waals volume (Å3) 303.56
logP (XLOGP3 CHEMAXON ALOGPS) 1.12 [data]   1.12   1.46
logS (CHEMAXON ALOGPS) -3.07   -2.55
Molecular surface (Å2) pol=40.74   nonpol=251.22   tot=291.96   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.14     -1.11     4.03
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.40549   B=0.10683   C=0.08801
Dipole in vacuum (Debye) 26.89     [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=0.101   [data] [plot]
Minimal projection area (Å2) mean=46.07   [data] [plot]
Asphericity mean=3.449   [data] [plot]
Acylindricity mean=1.368   [data] [plot]
Kappa2 mean=0.449   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



Maintained by G. Malloci Last modified: 30/07/2015