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PUBCHEM-ZINC05423969

 MMsINC code: MMs03265574
Type: Tautomer
Formula: C11H20O2
SMILES:   O=C(\C=C(\O)/C(CCCC)CC)C
InChI:   InChI=1/C11H20O2/c1-4-6-7-10(5-2)11(13)8-9(3)12/h8,10,13H,4-7H2,1-3H3/b11-8+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.0466 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: 0.183985  Sterimol/B1: 2.88911  Sterimol/B2: 4.33985  Sterimol/B3: 4.69533
  Sterimol/B4: 4.90949  Sterimol/L: 11.8436 
 
 Surface and Volume Properties
  Accessible surface: 428.978  Positive charged surface: 313.897  Negative charged surface: 115.081  Volume: 208.375
  Hydrophobic surface: 330.609  Hydrophilic surface: 98.369
 
 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