3DMET:

Universal description

 
Entry
Name
Formula
Weight
Canonical SMILES
InChI
 

2D and 3D structures/descriptors

 
2D structure

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3D structure

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2D descriptors

3D descriptors

Formal charge
Weight
LogP(o/w)
SlogP
LogS
SMR
TPSA (A2)
Number of rings
Number of atoms
   Chiral atoms
   H-bond acceptor
   H-bond donor
   Acidic atoms
   Basic atoms
   Aromatic atoms
    Heavy atoms
Number of bonds
   Single bonds
   Rotatable single bonds
   Double bonds
   Triple bonds
   Aromatic bonds
Volume (A3)
ASA (A2)
VSA (A2)
Density
Diameter
Dipole (debye)
Globularity
Potential energy (kcal/mol)
   angle bend energy
   electrostatic energy
   non-bond energy
   out-of-plane energy
   solvation energy
   bond stretch-bend energy
   torsion energy
   Van del Waals energy

Three-dimensionalizing operation

converted by
confirmed by
status