Index

Index

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Minocycline

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

GENERAL PROPERTIES
Molecular Formula	C23H27N3O7
Molecular Weight (Da)	457.47638
# Atoms, heavy atoms, rotatable bonds	60     33     2
# H-bond donors / acceptors	5     9
Physiological charge	0
Isoelectric point	6.41 [data] [plot]
Van der Waals volume (Å3)	403.66
logP (XLOGP3 CHEMAXON ALOGPS)	1.85 [data]   -1.53   0.20
logS (CHEMAXON ALOGPS)	-2.46   -3.89
Molecular surface (Å2)	pol=211.54   nonpol=157.72   tot=369.26   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.50     -2.15     3.35
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.21551   B=0.07560   C=0.07020
Dipole in vacuum (Debye)	10.94     [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=0.061   [data] [plot]
Minimal projection area (Å2)	mean=67.51   [data] [plot]
Asphericity	mean=3.353   [data] [plot]
Acylindricity	mean=0.938   [data] [plot]
Kappa2	mean=0.295   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015