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PUBCHEM-ZINC05158437

 MMsINC code: MMs03214686
Type: Neutral
Formula: C10H14O2
SMILES:   OC1C=CC(O)C(=C)C1C(C)=C
InChI:   InChI=1/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3/t8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=62.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.2425  SlogP: 1.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292511  Sterimol/B1: 2.33136  Sterimol/B2: 3.58912  Sterimol/B3: 4.30449
  Sterimol/B4: 4.55582  Sterimol/L: 10.1119 
 
 Surface and Volume Properties
  Accessible surface: 364.636  Positive charged surface: 245.731  Negative charged surface: 118.905  Volume: 174.875
  Hydrophobic surface: 207.868  Hydrophilic surface: 156.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.