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PUBCHEM-ZINC05820221

 MMsINC code: MMs03399248
Type: Neutral
Formula: C8H14O2
SMILES:   O=C(CCCCCC)C=O
InChI:   InChI=1/C8H14O2/c1-2-3-4-5-6-8(10)7-9/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -2.22445  SlogP: 1.7248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04233  Sterimol/B1: 2.37544  Sterimol/B2: 2.37544  Sterimol/B3: 2.96016
  Sterimol/B4: 3.1544  Sterimol/L: 13.9086 
 
 Surface and Volume Properties
  Accessible surface: 367.315  Positive charged surface: 263.632  Negative charged surface: 103.683  Volume: 155.75
  Hydrophobic surface: 242.357  Hydrophilic surface: 124.958
 
 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.