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PUBCHEM-ZINC05761833

 MMsINC code: MMs03375167
Type: Neutral
Formula: C10H14O
SMILES:   O=C\C=C/C=C/C\C=C\CC
InChI:   InChI=1/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3+,7-6+,9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -3.42575  SlogP: 2.654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0466437  Sterimol/B1: 2.74269  Sterimol/B2: 3.0607  Sterimol/B3: 3.23197
  Sterimol/B4: 4.14429  Sterimol/L: 14.5492 
 
 Surface and Volume Properties
  Accessible surface: 405.428  Positive charged surface: 258.237  Negative charged surface: 147.191  Volume: 177.125
  Hydrophobic surface: 284.139  Hydrophilic surface: 121.289
 
 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.