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PUBCHEM-ZINC02166527

 MMsINC code: MMs02879024
Type: Neutral
Formula: C8H16O
SMILES:   OC(C(CC)C)CC=C
InChI:   InChI=1/C8H16O/c1-4-6-8(9)7(3)5-2/h4,7-9H,1,5-6H2,2-3H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.32557  SlogP: 1.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111  Sterimol/B1: 2.54848  Sterimol/B2: 3.05844  Sterimol/B3: 3.2416
  Sterimol/B4: 4.03667  Sterimol/L: 11.9504 
 
 Surface and Volume Properties
  Accessible surface: 345.755  Positive charged surface: 233.752  Negative charged surface: 112.003  Volume: 155.75
  Hydrophobic surface: 221.289  Hydrophilic surface: 124.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.