Index

Index

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Doxorubicin

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

GENERAL PROPERTIES
Molecular Formula	C27H30NO11
Molecular Weight (Da)	544.5272
# Atoms, heavy atoms, rotatable bonds	69     39     5
# H-bond donors / acceptors	6     11
Physiological charge	+1
Isoelectric point	8.40 [data] [plot]
Van der Waals volume (Å3)	465.34
logP (XLOGP3 CHEMAXON ALOGPS)	1.22 [data]   0.53   -0.08
logS (CHEMAXON ALOGPS)	-4.19   -3.17
Molecular surface (Å2)	pol=227.41   nonpol=205.12   tot=432.53   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-6.03     -3.11     2.92
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.13818   B=0.05594   C=0.04269
Dipole in vacuum (Debye)	29.61     [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=0.117   [data] [plot]
Minimal projection area (Å2)	mean=74.55   [data] [plot]
Asphericity	mean=3.475   [data] [plot]
Acylindricity	mean=2.291   [data] [plot]
Kappa2	mean=0.295   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/06/2017