3DMET: B00385

Universal description

 
Entry B00385
Name glycylglycine; N-glycylglycine
Formula C4H8N2O3
Weight 132.118
Canonical SMILES NCC(=O)NCC(=O)O
InChI 1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
KEGG C02037
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 132.119
LogP(o/w) -1.994
SlogP -1.8541
LogS 0.54969
SMR 2.96999
TPSA (A2) 92.42
Number of rings 0
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 16
   Single bonds 14
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 115.875
ASA (A2) 307.017
VSA (A2) 151.225
Density 1.14019
Diameter 6
Dipole (debye) 0.976187
Globularity 0.0603212
Potential energy (kcal/mol) 11.95
   angle bend energy 3.95439
   electrostatic energy -1.30595
   non-bond energy 7.31252
   out-of-plane energy 0.0345465
   solvation energy -18.6748
   bond stretch-bend energy 0.299997
   torsion energy -0.476121
   Van del Waals energy 8.61846