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ALFAAESAR-ZINC02041127

 MMsINC code: MMs00022517
Type: Neutral
Formula: C6H10O
SMILES:   OC(CCC)C#C
InChI:   InChI=1/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.39404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.35085  SlogP: 0.780608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120535  Sterimol/B1: 2.47248  Sterimol/B2: 2.56874  Sterimol/B3: 3.17027
  Sterimol/B4: 4.02389  Sterimol/L: 10.7347 
 
 Surface and Volume Properties
  Accessible surface: 301.982  Positive charged surface: 179.333  Negative charged surface: 122.649  Volume: 117.75
  Hydrophobic surface: 221.535  Hydrophilic surface: 80.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.