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PUBCHEM-ZINC05456992

 MMsINC code: MMs03275109
Type: Neutral
Formula: C13H20O2
SMILES:   O(C(=O)\C=C\C=1C(CCCC=1C)(C)C)C
InChI:   InChI=1/C13H20O2/c1-10-6-5-9-13(2,3)11(10)7-8-12(14)15-4/h7-8H,5-6,9H2,1-4H3/b8-7+

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Potential Energy
Epot(MMFF94)=51.6485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -3.9508  SlogP: 3.2422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119105  Sterimol/B1: 2.42371  Sterimol/B2: 3.03035  Sterimol/B3: 4.08842
  Sterimol/B4: 6.73603  Sterimol/L: 13.2969 
 
 Surface and Volume Properties
  Accessible surface: 442.886  Positive charged surface: 327.854  Negative charged surface: 115.033  Volume: 227.875
  Hydrophobic surface: 364.532  Hydrophilic surface: 78.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.