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PUBCHEM-ZINC05819049

 MMsINC code: MMs03398213
Type: Neutral
Formula: C8H12O
SMILES:   O=CC#CC(CC)CC
InChI:   InChI=1/C8H12O/c1-3-8(4-2)6-5-7-9/h7-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -2.93302  SlogP: 1.62491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159266  Sterimol/B1: 2.49696  Sterimol/B2: 3.32686  Sterimol/B3: 3.94549
  Sterimol/B4: 5.66265  Sterimol/L: 9.87492 
 
 Surface and Volume Properties
  Accessible surface: 349.363  Positive charged surface: 232.574  Negative charged surface: 116.789  Volume: 146.875
  Hydrophobic surface: 226.613  Hydrophilic surface: 122.75
 
 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.