Index Index

Amoxicillin



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


GENERAL PROPERTIES
Molecular Formula C16H19N3O5S
Molecular Weight (Da) 365.40416
# Atoms, heavy atoms, rotatable bonds 44     25     4
# H-bond donors / acceptors 3     5
Physiological charge 0
Isoelectric point 5.48 [data] [plot]
Van der Waals volume (Å3) 310.17
logP (XLOGP3 CHEMAXON ALOGPS) -1.49 [data]   -2.31   -0.93
logS (CHEMAXON ALOGPS) -5.00   -3.28
Molecular surface (Å2) pol=221.54   nonpol=92.19   tot=313.73   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.54     -0.75     4.79
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.35197   B=0.10716   C=0.09363
Dipole in vacuum (Debye) 33.35     [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=0.160   [data] [plot]
Minimal projection area (Å2) mean=50.47   [data] [plot]
Asphericity mean=2.929   [data] [plot]
Acylindricity mean=1.317   [data] [plot]
Kappa2 mean=0.307   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



Maintained by G. Malloci Last modified: 27/11/2015