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PUBCHEM-ZINC06021300

 MMsINC code: MMs03496508
Type: Neutral
Formula: C14H14O2
SMILES:   O=C\C(=C/c1ccc(cc1)\C=C(\C=O)/C)\C
InChI:   InChI=1/C14H14O2/c1-11(9-15)7-13-3-5-14(6-4-13)8-12(2)10-16/h3-10H,1-2H3/b11-7-,12-8-

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Potential Energy
Epot(MMFF94)=84.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.264 g/mol  logS: -2.44264  SlogP: 2.891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0512406  Sterimol/B1: 3.07272  Sterimol/B2: 3.37986  Sterimol/B3: 3.57556
  Sterimol/B4: 4.69394  Sterimol/L: 14.2111 
 
 Surface and Volume Properties
  Accessible surface: 446.527  Positive charged surface: 255.639  Negative charged surface: 190.888  Volume: 222.875
  Hydrophobic surface: 338.936  Hydrophilic surface: 107.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.