Index Index

Amikacin+4



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


GENERAL PROPERTIES
Molecular Formula C22H47N5O13
Molecular Weight (Da) 589.63428
# Atoms, heavy atoms, rotatable bonds 87     40     10
# H-bond donors / acceptors 13     13
Charge +4
Isoelectric point 10.74 [data] [plot]
Van der Waals volume (Å3) 526.56
logP (XLOGP3 CHEMAXON ALOGPS) -7.89 [data]   -8.58   -2.38
logS (CHEMAXON ALOGPS) 2.41   -2.09
Molecular surface (Å2) pol=XXX.XX   nonpol=XXX.XX   tot=XXX.XX   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -7.43     -0.64     6.79
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.098410   B=0.060104   C=0.045748
Dipole in vacuum (Debye) 24.3     [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=0.125   [data] [plot]
Minimal projection area (Å2) mean=86.01   [data] [plot]
Asphericity mean=3.486   [data] [plot]
Acylindricity mean=2.137   [data] [plot]
Kappa2 mean=0.234   [data] [plot]


External links [wiki]
[pubchem]


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