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PUBCHEM-ZINC05423969

 MMsINC code: MMs03265572
Type: Tautomer
Formula: C11H20O2
SMILES:   O=C(\C=C(/O)\C)C(CCCC)CC
InChI:   InChI=1/C11H20O2/c1-4-6-7-10(5-2)11(13)8-9(3)12/h8,10,12H,4-7H2,1-3H3/b9-8-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=30.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -2.58093  SlogP: 3.2337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108751  Sterimol/B1: 2.24101  Sterimol/B2: 2.61046  Sterimol/B3: 3.65509
  Sterimol/B4: 8.41567  Sterimol/L: 12.7993 
 
 Surface and Volume Properties
  Accessible surface: 446.683  Positive charged surface: 314.911  Negative charged surface: 131.772  Volume: 209.625
  Hydrophobic surface: 344.861  Hydrophilic surface: 101.822
 
 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:


MMs03265570
PUBCHEM-ZINC05423969