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PUBCHEM-ZINC01529413

 MMsINC code: MMs02812882
Type: Neutral
Formula: C6H4O2
SMILES:   O=C1C=CC=CC1=O
InChI:   InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.096 g/mol  logS: -1.41372  SlogP: 0.2506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429257  Sterimol/B1: 2.28363  Sterimol/B2: 2.42408  Sterimol/B3: 2.46514
  Sterimol/B4: 5.14666  Sterimol/L: 8.00565 
 
 Surface and Volume Properties
  Accessible surface: 261.485  Positive charged surface: 112.089  Negative charged surface: 149.395  Volume: 100.625
  Hydrophobic surface: 162.211  Hydrophilic surface: 99.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.