3DMET: B04241

Universal description

 
Entry B04241
Name populin
Formula C20H22O8
Weight 390.386
Canonical SMILES OCc1ccccc1O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O
InChI 1/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
KEGG C10823
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 390.388
LogP(o/w) 1.061
SlogP 0.4887
LogS -2.94694
SMR 9.66037
TPSA (A2) 125.68
Number of rings 3
Number of atoms 50
   Chiral atoms 5
   H-bond acceptor 7
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 28
Number of bonds 52
   Single bonds 39
   Rotatable single bonds 6
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 354.125
ASA (A2) 628.839
VSA (A2) 397.689
Density 1.1024
Diameter 14
Dipole (debye) 0.704622
Globularity 0.0949765
Potential energy (kcal/mol) 115.478
   angle bend energy 11.1915
   electrostatic energy 17.5824
   non-bond energy 70.4038
   out-of-plane energy 0.0536328
   solvation energy -23.286
   bond stretch-bend energy 1.15652
   torsion energy 27.6211
   Van del Waals energy 52.8214