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3DMET: B00344
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
1
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| Weight |
60.1
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| LogP(o/w) |
0.261
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| SlogP |
-0.591296
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| LogS |
-0.82271
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| SMR |
1.54404
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| TPSA (A2) |
26.02
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| Number of rings |
0
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| Number of atoms |
5
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
1
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| Acidic atoms |
0
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| Basic atoms |
1
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| Aromatic atoms |
0
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| Heavy atoms |
3
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| Number of bonds |
4
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| Single bonds |
3
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| Rotatable single bonds |
0
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| Double bonds |
0
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| Triple bonds |
1
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| Aromatic bonds |
0
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| Volume (A3) |
50.375
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| ASA (A2) |
181.902
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| VSA (A2) |
70.3165
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| Density |
1.17304
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| Diameter |
2
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| Dipole (debye) |
0
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| Globularity |
1.05008e-07
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| Potential energy (kcal/mol) |
85.8958
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| angle bend energy |
17.1737
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| electrostatic energy |
-1.00468
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| non-bond energy |
-1.01454
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| out-of-plane energy |
0
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| solvation energy |
-80.8568
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| bond stretch-bend energy |
0
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| torsion energy |
0
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| Van del Waals energy |
-0.00985745
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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