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NCID-ZINC01693260

MMsINC code: MMs02324809

Type: Neutral
Formula: C6H5I
SMILES:   Ic1ccccc1
InChI:   InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.01 g/mol  logS: -2.3764  SlogP: 2.2912  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.17636e-07  Sterimol/B1: 2.35625  Sterimol/B2: 2.35975  Sterimol/B3: 3.61765
  Sterimol/B4: 3.61809  Sterimol/L: 9.78283 
 
 Surface and Volume Properties
  Accessible surface: 293.736  Positive charged surface: 103.158  Negative charged surface: 190.578  Volume: 124.375
  Hydrophobic surface: 293.736  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.