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PUBCHEM-ZINC05410370

 MMsINC code: MMs03260258
Type: Neutral
Formula: C6H12O2
SMILES:   OCCCCCC=O
InChI:   InChI=1/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.32602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: 0.09222  SlogP: 0.738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0703783  Sterimol/B1: 2.37709  Sterimol/B2: 2.49666  Sterimol/B3: 2.62904
  Sterimol/B4: 3.17999  Sterimol/L: 12.1319 
 
 Surface and Volume Properties
  Accessible surface: 322.358  Positive charged surface: 243.929  Negative charged surface: 78.4291  Volume: 127.625
  Hydrophobic surface: 204.183  Hydrophilic surface: 118.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.