3DMET: B01122

Universal description

 
Entry B01122
Name daidzein
Formula C15H10O4
Weight 254.24
Canonical SMILES Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O
InChI 1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
KEGG C10208
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 254.241
LogP(o/w) 2.188
SlogP 2.714
LogS -3.53538
SMR 6.91491
TPSA (A2) 66.76
Number of rings 3
Number of atoms 29
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 19
Number of bonds 31
   Single bonds 17
   Rotatable single bonds 1
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 228.625
ASA (A2) 462.203
VSA (A2) 254.863
Density 1.11204
Diameter 11
Dipole (debye) 1.31692
Globularity 0.0289859
Potential energy (kcal/mol) 51.4617
   angle bend energy 6.69491
   electrostatic energy -5.58065
   non-bond energy 36.6124
   out-of-plane energy 0.00335788
   solvation energy -14.997
   bond stretch-bend energy 0.39598
   torsion energy 4.73999
   Van del Waals energy 42.193