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PUBCHEM-ZINC05334274

 MMsINC code: MMs03242836
Type: Neutral
Formula: C8H12O2
SMILES:   O(CC)C1=CCC(C)C1=O
InChI:   InChI=1/C8H12O2/c1-3-10-7-5-4-6(2)8(7)9/h5-6H,3-4H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.95578  SlogP: 1.5157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733519  Sterimol/B1: 2.91032  Sterimol/B2: 3.08264  Sterimol/B3: 3.55207
  Sterimol/B4: 3.85124  Sterimol/L: 11.5972 
 
 Surface and Volume Properties
  Accessible surface: 347.808  Positive charged surface: 238.414  Negative charged surface: 109.394  Volume: 149.625
  Hydrophobic surface: 239.478  Hydrophilic surface: 108.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.