3DMET: L03117

Universal description

 
Entry L03117
Name muramic acid; 2-amino-3-O-((R)-1-carboxyethyl)-2-deoxy-D-glucose; mur
Formula C9H17NO7
Weight 251.233
Canonical SMILES C[C@@H](O[C@@H]1[C@@H]([NH3+])[C@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-]
InChI 1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 251.235
LogP(o/w) -2.454
SlogP -4.8091
LogS 0.45176
SMR 4.99905
TPSA (A2) 146.92
Number of rings 1
Number of atoms 34
   Chiral atoms 6
   H-bond acceptor 5
   H-bond donor 3
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 17
Number of bonds 34
   Single bonds 33
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 213.125
ASA (A2) 426.039
VSA (A2) 249.829
Density 1.17882
Diameter 8
Dipole (debye) 2.80722
Globularity 0.0762564
Potential energy (kcal/mol) 43.8392
   angle bend energy 8.34066
   electrostatic energy -31.845
   non-bond energy 15.1594
   out-of-plane energy 0.0360546
   solvation energy -53.6038
   bond stretch-bend energy 1.12568
   torsion energy 14.7327
   Van del Waals energy 47.0045