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PUBCHEM-ZINC05114373

 MMsINC code: MMs03202460
Type: Tautomer
Formula: C14H24O2
SMILES:   O=C(\C(=C(/O)\C(CC=C(C)C)C)\C)C(C)C
InChI:   InChI=1/C14H24O2/c1-9(2)7-8-11(5)14(16)12(6)13(15)10(3)4/h7,10-11,16H,8H2,1-6H3/b14-12+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=51.6438 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: 0.118968  Sterimol/B1: 2.2249  Sterimol/B2: 3.31352  Sterimol/B3: 3.89815
  Sterimol/B4: 6.6967  Sterimol/L: 12.7156 
 
 Surface and Volume Properties
  Accessible surface: 476.241  Positive charged surface: 311.837  Negative charged surface: 164.405  Volume: 255.375
  Hydrophobic surface: 364.326  Hydrophilic surface: 111.915
 
 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