Index Index

Ampicillin



CLICK IMAGE TO ACTIVATE 3D


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


GENERAL PROPERTIES
Molecular Formula C16H19N3O4S
Molecular Weight (Da) 349.40476
# Atoms, heavy atoms, rotatable bonds 43     24     4
# H-bond donors / acceptors 2     4
Physiological charge 0
Isoelectric point 5.49 [data] [plot]
Van der Waals volume (Å3) 301.97
logP (XLOGP3 CHEMAXON ALOGPS) -1.13 [data]   -2.01   -1.08
logS (CHEMAXON ALOGPS) -5.42   -3.94
Molecular surface (Å2) pol=213.76   nonpol=90.08   tot=303.84   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.53     -0.99     4.54
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.41305   B=0.12151   C=0.10358
Dipole in vacuum (Debye) 35.11     [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=0.156   [data] [plot]
Minimal projection area (Å2) mean=50.47   [data] [plot]
Asphericity mean=2.964   [data] [plot]
Acylindricity mean=1.145   [data] [plot]
Kappa2 mean=0.326   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



Maintained by G. Malloci Last modified: 30/07/2015