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PUBCHEM-ZINC05178452

 MMsINC code: MMs03220886
Type: Neutral
Formula: C12H18O2
SMILES:   O=CCC\C=C\CC\C=C\CCC=O
InChI:   InChI=1/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h3-6,11-12H,1-2,7-10H2/b5-3+,6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -1.8395  SlogP: 2.8372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0501271  Sterimol/B1: 2.37523  Sterimol/B2: 2.68854  Sterimol/B3: 3.98161
  Sterimol/B4: 4.55716  Sterimol/L: 16.4003 
 
 Surface and Volume Properties
  Accessible surface: 485.54  Positive charged surface: 330.464  Negative charged surface: 155.076  Volume: 214.375
  Hydrophobic surface: 319.178  Hydrophilic surface: 166.362
 
 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.