 |
3DMET: B01170
|
 |
|
|
|
| |
|
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
32.042
|
| LogP(o/w) |
-0.404
|
| SlogP |
-0.3915
|
| LogS |
0.612
|
| SMR |
0.81428
|
| TPSA (A2) |
20.23
|
| Number of rings |
0
|
| Number of atoms |
6
|
| Chiral atoms |
0
|
| H-bond acceptor |
1
|
| H-bond donor |
1
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
2
|
| Number of bonds |
5
|
| Single bonds |
5
|
| Rotatable single bonds |
0
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
37.125
|
| ASA (A2) |
163.275
|
| VSA (A2) |
58.9562
|
| Density |
0.863084
|
| Diameter |
1
|
| Dipole (debye) |
0
|
| Globularity |
0.292815
|
| Potential energy (kcal/mol) |
1.9582
|
| angle bend energy |
0.909912
|
| electrostatic energy |
-4.44089e-15
|
| non-bond energy |
0.0166433
|
| out-of-plane energy |
0
|
| solvation energy |
-5.50446
|
| bond stretch-bend energy |
0.143024
|
| torsion energy |
0.465659
|
| Van del Waals energy |
0.0166433
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|