3DMET: B03583

Universal description

 
Entry B03583
Name euxanthone; 1,7-dihydroxyxanthone
Formula C13H8O4
Weight 228.202
Canonical SMILES Oc1ccc2oc3cccc(O)c3c(=O)c2c1
InChI 1/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
KEGG C10061
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 228.203
LogP(o/w) 2.08
SlogP 2.4345
LogS -3.28274
SMR 5.97201
TPSA (A2) 66.76
Number of rings 3
Number of atoms 25
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 17
Number of bonds 27
   Single bonds 14
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 198
ASA (A2) 403.553
VSA (A2) 212.448
Density 1.15254
Diameter 8
Dipole (debye) 0.56461
Globularity 1.6511e-07
Potential energy (kcal/mol) 38.3818
   angle bend energy 8.27711
   electrostatic energy -15.6299
   non-bond energy 27.3029
   out-of-plane energy 2.80415e-05
   solvation energy -7.5885
   bond stretch-bend energy 0.424181
   torsion energy 0.000178557
   Van del Waals energy 42.9329