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PUBCHEM-ZINC06093488

 MMsINC code: MMs03539716
Type: Neutral
Formula: C6H4O3
SMILES:   o1cccc1C(=O)C=O
InChI:   InChI=1/C6H4O3/c7-4-5(8)6-2-1-3-9-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.095 g/mol  logS: -1.47391  SlogP: 0.6612  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.89894e-07  Sterimol/B1: 2.09701  Sterimol/B2: 2.0982  Sterimol/B3: 3.36823
  Sterimol/B4: 3.64179  Sterimol/L: 10.0734 
 
 Surface and Volume Properties
  Accessible surface: 283.097  Positive charged surface: 132.634  Negative charged surface: 150.463  Volume: 110.375
  Hydrophobic surface: 164.572  Hydrophilic surface: 118.525
 
 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.