Index Index

Amikacin+3



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


GENERAL PROPERTIES
Molecular Formula C22H46N5O13
Molecular Weight (Da) 588.62634
# Atoms, heavy atoms, rotatable bonds 86     40     10
# H-bond donors / acceptors 13     14
Charge +3
Isoelectric point 10.74 [data] [plot]
Van der Waals volume (Å3) 524.06
logP (XLOGP3 CHEMAXON ALOGPS) -7.89 [data]   -8.58   -2.65
logS (CHEMAXON ALOGPS) 2.41   -1.65
Molecular surface (Å2) pol=XXX.XX   nonpol=XXX.XX   tot=XXX.XX   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -7.27     -0.01     7.26
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.102133   B=0.061167   C=0.044963
Dipole in vacuum (Debye) 23.6     [fig]
COMPUTED MD PROPERTIES
First and second water shells [data] [plot]
Intramolecular / water H-bonds [data] [data]
Cluster analysis [txt] [pdb]
Root mean square fluctuation (nm) mean=0.153   [data] [plot]
Minimal projection area (Å2) mean=82.87   [data] [plot]
Asphericity mean=3.592   [data] [plot]
Acylindricity mean=2.363   [data] [plot]
Kappa2 mean=0.257   [data] [plot]


External links [wiki]
[pubchem]


Maintained by G. Malloci Last modified: 10/10/2018