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PUBCHEM-ZINC05291036

 MMsINC code: MMs03233976
Type: Tautomer
Formula: C10H14O2
SMILES:   O=C/1CC2C(\C\1=C(/O)\C)C2(C)C
InChI:   InChI=1/C10H14O2/c1-5(11)8-7(12)4-6-9(8)10(6,2)3/h6,9,11H,4H2,1-3H3/b8-5+/t6-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.67681  SlogP: 2.0634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.25216  Sterimol/B1: 2.48826  Sterimol/B2: 3.10232  Sterimol/B3: 3.76747
  Sterimol/B4: 5.9604  Sterimol/L: 10.1084 
 
 Surface and Volume Properties
  Accessible surface: 363.998  Positive charged surface: 228.366  Negative charged surface: 135.632  Volume: 171.875
  Hydrophobic surface: 284.886  Hydrophilic surface: 79.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03233975
PUBCHEM-ZINC05291036