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PUBCHEM-ZINC05179196

 MMsINC code: MMs03221333
Type: Neutral
Formula: C8H10O
SMILES:   O=C\C=C/C=C/C=C/C
InChI:   InChI=1/C8H10O/c1-2-3-4-5-6-7-8-9/h2-8H,1H3/b3-2+,5-4+,7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.167 g/mol  logS: -2.71516  SlogP: 1.8738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00956178  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 2.86618
  Sterimol/B4: 3.92175  Sterimol/L: 12.5726 
 
 Surface and Volume Properties
  Accessible surface: 341.087  Positive charged surface: 184.485  Negative charged surface: 156.602  Volume: 138.625
  Hydrophobic surface: 258.609  Hydrophilic surface: 82.478
 
 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.