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PUBCHEM-ZINC02046371

 MMsINC code: MMs02864968
Type: Neutral
Formula: C6H6O2
SMILES:   OC(=O)C=1CC=CC=1
InChI:   InChI=1/C6H6O2/c7-6(8)5-3-1-2-4-5/h1-3H,4H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.33024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.112 g/mol  logS: -0.63837  SlogP: 0.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031832  Sterimol/B1: 2.06431  Sterimol/B2: 2.37969  Sterimol/B3: 2.38041
  Sterimol/B4: 4.83198  Sterimol/L: 9.10223 
 
 Surface and Volume Properties
  Accessible surface: 274.711  Positive charged surface: 158.158  Negative charged surface: 116.554  Volume: 108.25
  Hydrophobic surface: 153.925  Hydrophilic surface: 120.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02864969
PUBCHEM-ZINC02046371