3DMET: B02180

Universal description

 
Entry B02180
Name Pilocarpine
Formula C11H16N2O2
Weight 208.121
Canonical SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
InChI 1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
CASRN® 92-13-7
COMPOUND C07474
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 208.261
LogP(o/w) 0.856
SlogP 1.52097
LogS -1.30331
SMR 5.5423
TPSA (A2) 44.12
Number of rings 2
Number of atoms 31
   Chiral atoms 2
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 5
    Heavy atoms 15
Number of bonds 32
   Single bonds 26
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 5
Volume (A3) 209.5
ASA (A2) 417.227
VSA (A2) 244.12
Density 0.994086
Diameter 7
Dipole (debye) 0
Globularity 0.148844
Potential energy (kcal/mol) 12.2688
   angle bend energy 7.02778
   electrostatic energy -4.68774
   non-bond energy 6.56052
   out-of-plane energy 0.00922196
   solvation energy -16.4918
   bond stretch-bend energy 0.130125
   torsion energy -2.48514
   Van del Waals energy 11.2483

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry