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PUBCHEM-ZINC01850341

 MMsINC code: MMs02825500
Type: Neutral
Formula: C8H12O
SMILES:   O=C\C=C\CC\C=C\C
InChI:   InChI=1/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.97318  SlogP: 2.0978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659735  Sterimol/B1: 2.6457  Sterimol/B2: 2.87795  Sterimol/B3: 2.92285
  Sterimol/B4: 3.55709  Sterimol/L: 12.8511 
 
 Surface and Volume Properties
  Accessible surface: 356.667  Positive charged surface: 232.068  Negative charged surface: 124.599  Volume: 147
  Hydrophobic surface: 251.572  Hydrophilic surface: 105.095
 
 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.