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PUBCHEM-ZINC02508066

 MMsINC code: MMs02890700
Type: Neutral
Formula: C5H8O
SMILES:   OC(C#CC)C
InChI:   InChI=1/C5H8O/c1-3-4-5(2)6/h5-6H,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.63531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.96426  SlogP: 0.390508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784876  Sterimol/B1: 2.55988  Sterimol/B2: 2.92045  Sterimol/B3: 3.16319
  Sterimol/B4: 3.29252  Sterimol/L: 9.31491 
 
 Surface and Volume Properties
  Accessible surface: 280.657  Positive charged surface: 172.738  Negative charged surface: 107.919  Volume: 100.5
  Hydrophobic surface: 169.383  Hydrophilic surface: 111.274
 
 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.