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PUBCHEM-ZINC05761129

 MMsINC code: MMs03374365
Type: Neutral
Formula: C8H16O
SMILES:   O=CC(C(C(C)C)C)C
InChI:   InChI=1/C8H16O/c1-6(2)8(4)7(3)5-9/h5-8H,1-4H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.09487  SlogP: 2.1135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.313139  Sterimol/B1: 2.00228  Sterimol/B2: 3.7433  Sterimol/B3: 4.49121
  Sterimol/B4: 4.74069  Sterimol/L: 9.57946 
 
 Surface and Volume Properties
  Accessible surface: 325.913  Positive charged surface: 215.695  Negative charged surface: 110.218  Volume: 152.5
  Hydrophobic surface: 203.167  Hydrophilic surface: 122.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.