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PUBCHEM-ZINC03643890

 MMsINC code: MMs03032344
Type: Neutral
Formula: C7H6O2
SMILES:   o1c(ccc1C=O)C=C
InChI:   InChI=1/C7H6O2/c1-2-6-3-4-7(5-8)9-6/h2-5H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.123 g/mol  logS: -1.76527  SlogP: 1.7351  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.94636e-07  Sterimol/B1: 2.09706  Sterimol/B2: 2.09781  Sterimol/B3: 3.10938
  Sterimol/B4: 4.91415  Sterimol/L: 10.3716 
 
 Surface and Volume Properties
  Accessible surface: 308.301  Positive charged surface: 167.431  Negative charged surface: 140.87  Volume: 122.75
  Hydrophobic surface: 194.613  Hydrophilic surface: 113.688
 
 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.