3DMET: B01450

Universal description

 
Entry B01450
Name cocaine; l-cocain; β-cocain
Formula C17H21NO4
Weight 303.356
Canonical SMILES COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c3ccccc3)N2C
InChI 1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m1/s1
KEGG C01416
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 303.358
LogP(o/w) 2.423
SlogP 1.8677
LogS -2.73214
SMR 8.03415
TPSA (A2) 55.84
Number of rings 3
Number of atoms 43
   Chiral atoms 4
   H-bond acceptor 3
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 22
Number of bonds 45
   Single bonds 37
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 296.25
ASA (A2) 526.71
VSA (A2) 330.393
Density 1.02399
Diameter 10
Dipole (debye) 0.521317
Globularity 0.210071
Potential energy (kcal/mol) 410760
   angle bend energy 410728
   electrostatic energy -410730
   non-bond energy 410745
   out-of-plane energy 410716
   solvation energy 410708
   bond stretch-bend energy 410717
   torsion energy 410714
   Van del Waals energy 410758