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PUBCHEM-ZINC02017374

 MMsINC code: MMs02853173
Type: Neutral
Formula: C8H16O
SMILES:   O=C(CCC(CC)C)C
InChI:   InChI=1/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.19926  SlogP: 2.4017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0827845  Sterimol/B1: 2.57254  Sterimol/B2: 3.10799  Sterimol/B3: 3.38294
  Sterimol/B4: 3.71876  Sterimol/L: 11.9771 
 
 Surface and Volume Properties
  Accessible surface: 355.15  Positive charged surface: 249.715  Negative charged surface: 105.435  Volume: 154.625
  Hydrophobic surface: 274.15  Hydrophilic surface: 81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.