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PUBCHEM-ZINC05114373

 MMsINC code: MMs03202461
Type: Tautomer
Formula: C14H24O2
SMILES:   O=C(\C(=C(/O)\C(C)C)\C)C(CC=C(C)C)C
InChI:   InChI=1/C14H24O2/c1-9(2)7-8-11(5)14(16)12(6)13(15)10(3)4/h7,10-11,15H,8H2,1-6H3/b13-12+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.344 g/mol  logS: -2.27918  SlogP: 4.0359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107901  Sterimol/B1: 2.19286  Sterimol/B2: 2.57227  Sterimol/B3: 4.91959
  Sterimol/B4: 6.29682  Sterimol/L: 13.8014 
 
 Surface and Volume Properties
  Accessible surface: 485.371  Positive charged surface: 315.994  Negative charged surface: 169.378  Volume: 255.5
  Hydrophobic surface: 369.736  Hydrophilic surface: 115.635
 
 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:


MMs03202459
PUBCHEM-ZINC05114373