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PUBCHEM-ZINC05826960

 MMsINC code: MMs03403523
Type: Neutral
Formula: C6H8O2
SMILES:   OC\C=C\C=C\C=O
InChI:   InChI=1/C6H8O2/c7-5-3-1-2-4-6-8/h1-5,8H,6H2/b3-1+,4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.23297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -0.43219  SlogP: 0.29  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225884  Sterimol/B1: 2.49996  Sterimol/B2: 2.66879  Sterimol/B3: 2.82336
  Sterimol/B4: 3.20432  Sterimol/L: 11.9906 
 
 Surface and Volume Properties
  Accessible surface: 312.949  Positive charged surface: 194.384  Negative charged surface: 118.565  Volume: 117.875
  Hydrophobic surface: 163.321  Hydrophilic surface: 149.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.