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NCID-ZINC00967532

MMsINC code: MMs02218121

Type: Neutral
Formula: C6H6
SMILES:   c1ccccc1
InChI:   InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 78.114 g/mol  logS: -1.38488  SlogP: 1.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.38751e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09894  Sterimol/B3: 2.47581
  Sterimol/B4: 5.01401  Sterimol/L: 7.8616 
 
 Surface and Volume Properties
  Accessible surface: 247.937  Positive charged surface: 129.977  Negative charged surface: 117.96  Volume: 94
  Hydrophobic surface: 247.937  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.