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PUBCHEM-ZINC05925582

 MMsINC code: MMs03446292
Type: Neutral
Formula: C6H12O2
SMILES:   OC(CCC=O)CC
InChI:   InChI=1/C6H12O2/c1-2-6(8)4-3-5-7/h5-6,8H,2-4H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.09355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.03322  SlogP: 0.7364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127125  Sterimol/B1: 2.72532  Sterimol/B2: 3.03208  Sterimol/B3: 3.18337
  Sterimol/B4: 3.44881  Sterimol/L: 11.1437 
 
 Surface and Volume Properties
  Accessible surface: 316.221  Positive charged surface: 225.32  Negative charged surface: 90.9017  Volume: 126.125
  Hydrophobic surface: 191.374  Hydrophilic surface: 124.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.