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PUBCHEM-ZINC05158434

 MMsINC code: MMs03214684
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)=61.0291 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: 0.652468  Sterimol/B1: 2.13606  Sterimol/B2: 2.48598  Sterimol/B3: 5.51671
  Sterimol/B4: 5.98001  Sterimol/L: 9.55761 
 
 Surface and Volume Properties
  Accessible surface: 360.516  Positive charged surface: 231.195  Negative charged surface: 129.322  Volume: 172.875
  Hydrophobic surface: 188.379  Hydrophilic surface: 172.137
 
 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.