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PUBCHEM-ZINC05757935

 MMsINC code: MMs03372837
Type: Neutral
Formula: C8H16O
SMILES:   O=CCCCCC(C)C
InChI:   InChI=1/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.57931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.40832  SlogP: 2.4017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782059  Sterimol/B1: 2.11928  Sterimol/B2: 2.57054  Sterimol/B3: 3.18276
  Sterimol/B4: 4.7565  Sterimol/L: 12.3778 
 
 Surface and Volume Properties
  Accessible surface: 357.638  Positive charged surface: 264.658  Negative charged surface: 92.9807  Volume: 154.875
  Hydrophobic surface: 253.555  Hydrophilic surface: 104.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.