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PUBCHEM-ZINC02011278

 MMsINC code: MMs02849379
Type: Neutral
Formula: C8H12O
SMILES:   O=C(\C=C\C\C=C\C)C
InChI:   InChI=1/C8H12O/c1-3-4-5-6-7-8(2)9/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -2.08397  SlogP: 2.0978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576092  Sterimol/B1: 2.53221  Sterimol/B2: 2.54375  Sterimol/B3: 3.16153
  Sterimol/B4: 3.78323  Sterimol/L: 12.7341 
 
 Surface and Volume Properties
  Accessible surface: 359.863  Positive charged surface: 229.738  Negative charged surface: 130.125  Volume: 147.375
  Hydrophobic surface: 281.123  Hydrophilic surface: 78.74
 
 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.