Index Index

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]



Maintained by G. Malloci Last modified: 30/06/2017