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PUBCHEM-ZINC05114376

 MMsINC code: MMs03202467
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-/m1/s1

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Potential Energy
Epot(MMFF94)=64.1604 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: 0.0753041  Sterimol/B1: 2.3903  Sterimol/B2: 3.6568  Sterimol/B3: 3.67056
  Sterimol/B4: 4.85201  Sterimol/L: 15.2902 
 
 Surface and Volume Properties
  Accessible surface: 492.972  Positive charged surface: 332.027  Negative charged surface: 160.946  Volume: 252.625
  Hydrophobic surface: 372.217  Hydrophilic surface: 120.755
 
 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:


MMs03202464
PUBCHEM-ZINC05114376