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PUBCHEM-ZINC02004467

 MMsINC code: MMs02845222
Type: Neutral
Formula: C6H10O2
SMILES:   O=CCCCCC=O
InChI:   InChI=1/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.02804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: 0.17698  SlogP: 0.9446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0943298  Sterimol/B1: 2.29838  Sterimol/B2: 2.37505  Sterimol/B3: 2.60359
  Sterimol/B4: 3.08682  Sterimol/L: 11.4005 
 
 Surface and Volume Properties
  Accessible surface: 308.168  Positive charged surface: 212.041  Negative charged surface: 96.1264  Volume: 121.375
  Hydrophobic surface: 181.647  Hydrophilic surface: 126.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.