3DMET: B03248

Universal description

 
Entry B03248
Name dehydromyodesmone
Formula C15H18O2
Weight 230.305
Canonical SMILES C[C@H]1CCC(=C1C(=O)C=C(C)C)c2ccoc2
InChI 1/C15H18O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1
KEGG C09658
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 230.307
LogP(o/w) 2.528
SlogP 3.9984
LogS -4.22704
SMR 6.8464
TPSA (A2) 30.21
Number of rings 2
Number of atoms 35
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 5
    Heavy atoms 17
Number of bonds 36
   Single bonds 28
   Rotatable single bonds 3
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 5
Volume (A3) 246.625
ASA (A2) 473.013
VSA (A2) 279.157
Density 0.933835
Diameter 8
Dipole (debye) 1.04723
Globularity 0.153227
Potential energy (kcal/mol) 35.0601
   angle bend energy 15.0853
   electrostatic energy -0.359182
   non-bond energy 15.713
   out-of-plane energy 0.0949637
   solvation energy -5.33848
   bond stretch-bend energy 0.112935
   torsion energy 2.48683
   Van del Waals energy 16.0722