3DMET: B05560

Universal description

 
Entry B05560
Name anisatin
Formula C15H20O8
Weight 328.315
Canonical SMILES C[C@@H]1C[C@@H](O)[C@]2(O)[C@@]3(COC3=O)[C@@](C)(O)[C@H]4C[C@@]12[C@@H](O)C(=O)O4
InChI 1/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14-,15-/m1/s1
KEGG C09294
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 328.317
LogP(o/w) -1.633
SlogP -1.9112
LogS -1.22175
SMR 7.16902
TPSA (A2) 133.52
Number of rings 4
Number of atoms 43
   Chiral atoms 8
   H-bond acceptor 6
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 23
Number of bonds 46
   Single bonds 44
   Rotatable single bonds 0
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 274.125
ASA (A2) 437.27
VSA (A2) 279.347
Density 1.19769
Diameter 7
Dipole (debye) 1.95222
Globularity 0.372272
Potential energy (kcal/mol) 305512
   angle bend energy 305458
   electrostatic energy -305447
   non-bond energy 305454
   out-of-plane energy 305429
   solvation energy 305414
   bond stretch-bend energy 305429
   torsion energy 305450
   Van del Waals energy 305472