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PUBCHEM-ZINC06096965

 MMsINC code: MMs03542952
Type: Neutral
Formula: C7H6O2
SMILES:   o1cccc1\C=C/C=O
InChI:   InChI=1/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.123 g/mol  logS: -1.64838  SlogP: 1.4917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00461228  Sterimol/B1: 2.14184  Sterimol/B2: 2.23975  Sterimol/B3: 3.62356
  Sterimol/B4: 3.72291  Sterimol/L: 9.9015 
 
 Surface and Volume Properties
  Accessible surface: 296.791  Positive charged surface: 146.458  Negative charged surface: 150.333  Volume: 119.625
  Hydrophobic surface: 230.222  Hydrophilic surface: 66.569
 
 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.