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PUBCHEM-ZINC06036604

 MMsINC code: MMs03506502
Type: Neutral
Formula: C5H8O
SMILES:   OCC(C#C)C
InChI:   InChI=1/C5H8O/c1-3-5(2)4-6/h1,5-6H,4H2,2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.39034  SlogP: 0.248008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155157  Sterimol/B1: 2.18043  Sterimol/B2: 2.56359  Sterimol/B3: 3.17944
  Sterimol/B4: 4.8526  Sterimol/L: 9.24861 
 
 Surface and Volume Properties
  Accessible surface: 272.009  Positive charged surface: 167.541  Negative charged surface: 104.468  Volume: 101.125
  Hydrophobic surface: 194.574  Hydrophilic surface: 77.435
 
 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.