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PUBCHEM-ZINC05114614

 MMsINC code: MMs03202850
Type: Tautomer
Formula: C13H22O2
SMILES:   O=C(\C(=C(/O)\CC)\C)C(CC=C(C)C)C
InChI:   InChI=1/C13H22O2/c1-6-12(14)11(5)13(15)10(4)8-7-9(2)3/h7,10,14H,6,8H2,1-5H3/b12-11+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=46.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -2.07741  SlogP: 3.7899  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0973504  Sterimol/B1: 2.54583  Sterimol/B2: 2.98842  Sterimol/B3: 3.88667
  Sterimol/B4: 6.4054  Sterimol/L: 13.5787 
 
 Surface and Volume Properties
  Accessible surface: 464.696  Positive charged surface: 305.712  Negative charged surface: 158.984  Volume: 238.125
  Hydrophobic surface: 360.414  Hydrophilic surface: 104.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03202849
PUBCHEM-ZINC05114614