3DMET: B05721

Universal description

 
Entry B05721
Name tropacocaine
Formula C15H19NO2
Weight 245.32
Canonical SMILES CN1[C@@H]2CC[C@@H]1C[C@H](C2)OC(=O)c3ccccc3
InChI 1/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-/m1/s1
KEGG C10848
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 245.322
LogP(o/w) 3.151
SlogP 2.4686
LogS -2.76926
SMR 6.94525
TPSA (A2) 29.54
Number of rings 3
Number of atoms 37
   Chiral atoms 2
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 18
Number of bonds 39
   Single bonds 32
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 253.625
ASA (A2) 480.571
VSA (A2) 281.106
Density 0.967263
Diameter 10
Dipole (debye) 0.579772
Globularity 0.0973393
Potential energy (kcal/mol) 149.305
   angle bend energy 78.8285
   electrostatic energy -2.80202
   non-bond energy 51.7352
   out-of-plane energy 0.000987184
   solvation energy 0.109295
   bond stretch-bend energy -0.358407
   torsion energy 4.23276
   Van del Waals energy 54.5373