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PUBCHEM-ZINC05133378

 MMsINC code: MMs03208292
Type: Neutral
Formula: C6H6O2
SMILES:   O=C1CCC(=O)C=C1
InChI:   InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.71957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.112 g/mol  logS: -0.67174  SlogP: 0.4746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163105  Sterimol/B1: 2.56526  Sterimol/B2: 3.26522  Sterimol/B3: 3.63716
  Sterimol/B4: 5.0052  Sterimol/L: 7.31927 
 
 Surface and Volume Properties
  Accessible surface: 268.646  Positive charged surface: 139.606  Negative charged surface: 129.04  Volume: 104.375
  Hydrophobic surface: 175.139  Hydrophilic surface: 93.507
 
 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.