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PUBCHEM-ZINC05179160

 MMsINC code: MMs03221304
Type: Neutral
Formula: C6H8O
SMILES:   O=C/C(=C\C)/C=C
InChI:   InChI=1/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -1.26899  SlogP: 1.3176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026966  Sterimol/B1: 2.37069  Sterimol/B2: 2.37865  Sterimol/B3: 3.27076
  Sterimol/B4: 3.86793  Sterimol/L: 9.62492 
 
 Surface and Volume Properties
  Accessible surface: 276.682  Positive charged surface: 162.619  Negative charged surface: 114.063  Volume: 110.5
  Hydrophobic surface: 174.413  Hydrophilic surface: 102.269
 
 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.