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PUBCHEM-ZINC04208884

 MMsINC code: MMs03100062
Type: Neutral
Formula: C6H6O2
SMILES:   o1cc(cc1C)C=O
InChI:   InChI=1/C6H6O2/c1-5-2-6(3-7)4-8-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.112 g/mol  logS: -1.30303  SlogP: 1.40052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250541  Sterimol/B1: 2.0981  Sterimol/B2: 2.51206  Sterimol/B3: 3.21033
  Sterimol/B4: 3.72605  Sterimol/L: 9.78997 
 
 Surface and Volume Properties
  Accessible surface: 282.69  Positive charged surface: 149.769  Negative charged surface: 132.922  Volume: 107.5
  Hydrophobic surface: 206.74  Hydrophilic surface: 75.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.