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PUBCHEM-ZINC05113040

 MMsINC code: MMs03201430
Type: Neutral
Formula: C7H12O2
SMILES:   O=CCCCCCC=O
InChI:   InChI=1/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.0156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.33824  SlogP: 1.3347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720864  Sterimol/B1: 2.1147  Sterimol/B2: 2.53782  Sterimol/B3: 2.5391
  Sterimol/B4: 3.10573  Sterimol/L: 12.6513 
 
 Surface and Volume Properties
  Accessible surface: 339.783  Positive charged surface: 239.334  Negative charged surface: 100.449  Volume: 139.25
  Hydrophobic surface: 212.992  Hydrophilic surface: 126.791
 
 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.