Index

Index

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Fusidic Acid

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

GENERAL PROPERTIES
Molecular Formula	C31H47O6
Molecular Weight (Da)	515.70128
# Atoms, heavy atoms, rotatable bonds	84     37     6
# H-bond donors / acceptors	3     5
Physiological charge	-1
Isoelectric point	2.23 [data] [plot]
Van der Waals volume (Å3)	519.58
logP o/w (XLOGP3 CHEMAXON ALOGPS)	5.51 [data]   4.42   4.97
logS (CHEMAXON ALOGPS)	-5.06   -5.00
Molecular surface (Å2)	pol=299.17   nonpol=45.02   tot=344.19   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.08     0.53     4.55
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.13634   B=0.06271   C=0.04651
Dipole in vacuum (Debye)	19.34     [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=0.095   [data] [plot]
Minimal projection area (Å2)	mean=76.08   [data] [plot]
Asphericity	mean=3.374   [data] [plot]
Acylindricity	mean=2.158   [data] [plot]
Kappa2	mean=0.264   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015