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PUBCHEM-ZINC05821355

 MMsINC code: MMs03400413
Type: Neutral
Formula: C6H10O
SMILES:   O(CCCC)C#C
InChI:   InChI=1/C6H10O/c1-3-5-6-7-4-2/h2H,3,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.64899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.63021  SlogP: 1.39381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571238  Sterimol/B1: 2.37512  Sterimol/B2: 2.37612  Sterimol/B3: 2.57726
  Sterimol/B4: 2.75745  Sterimol/L: 11.9336 
 
 Surface and Volume Properties
  Accessible surface: 310.971  Positive charged surface: 210.385  Negative charged surface: 100.585  Volume: 119.75
  Hydrophobic surface: 278.461  Hydrophilic surface: 32.51
 
 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.