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PUBCHEM-ZINC06157423

 MMsINC code: MMs03568432
Type: Neutral
Formula: C6H8O2+2
SMILES:   O=[C+]CCCC[C+]=O
InChI:   InChI=1/C6H8O2/c7-5-3-1-2-4-6-8/h1-4H2/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -0.56946  SlogP: 0.7662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836845  Sterimol/B1: 2.31161  Sterimol/B2: 2.37492  Sterimol/B3: 2.3758
  Sterimol/B4: 3.09305  Sterimol/L: 11.766 
 
 Surface and Volume Properties
  Accessible surface: 299.583  Positive charged surface: 201.306  Negative charged surface: 98.277  Volume: 119.625
  Hydrophobic surface: 146.684  Hydrophilic surface: 152.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.