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PUBCHEM-ZINC05114614

 MMsINC code: MMs03202851
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)=57.6807 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: 0.0661722  Sterimol/B1: 2.61324  Sterimol/B2: 3.29535  Sterimol/B3: 3.86917
  Sterimol/B4: 4.15456  Sterimol/L: 15.1305 
 
 Surface and Volume Properties
  Accessible surface: 466.326  Positive charged surface: 311.08  Negative charged surface: 155.246  Volume: 238
  Hydrophobic surface: 354.58  Hydrophilic surface: 111.746
 
 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