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ALFAAESAR-ZINC02039894

 MMsINC code: MMs00022495
Type: Neutral
Formula: C7H12O
SMILES:   O=C(\C=C\CCC)C
InChI:   InChI=1/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.30514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.78632  SlogP: 1.9317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597327  Sterimol/B1: 2.56976  Sterimol/B2: 2.70082  Sterimol/B3: 3.30548
  Sterimol/B4: 3.75195  Sterimol/L: 11.7289 
 
 Surface and Volume Properties
  Accessible surface: 330.969  Positive charged surface: 217.351  Negative charged surface: 113.618  Volume: 133.375
  Hydrophobic surface: 257.232  Hydrophilic surface: 73.737
 
 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.