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PUBCHEM-ZINC05114612

 MMsINC code: MMs03202846
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-/m0/s1

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Potential Energy
Epot(MMFF94)=62.291 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: 0.0774276  Sterimol/B1: 2.29048  Sterimol/B2: 3.27821  Sterimol/B3: 4.16082
  Sterimol/B4: 4.80123  Sterimol/L: 14.95 
 
 Surface and Volume Properties
  Accessible surface: 470.983  Positive charged surface: 312.814  Negative charged surface: 158.169  Volume: 238.25
  Hydrophobic surface: 357.804  Hydrophilic surface: 113.179
 
 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:


MMs03202844
PUBCHEM-ZINC05114612