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PUBCHEM-ZINC00575684

 MMsINC code: MMs02708252
Type: Neutral
Formula: C16H16ClNO2
SMILES:   Clc1cc(cc(OCC)c1O)\C=N\c1ccc(cc1)C
InChI:   InChI=1/C16H16ClNO2/c1-3-20-15-9-12(8-14(17)16(15)19)10-18-13-6-4-11(2)5-7-13/h4-10,19H,3H2,1-2H3/b18-10+

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Potential Energy
Epot(MMFF94)=67.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.762 g/mol  logS: -4.53347  SlogP: 4.50332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254598  Sterimol/B1: 2.53039  Sterimol/B2: 2.55256  Sterimol/B3: 3.25128
  Sterimol/B4: 8.96547  Sterimol/L: 16.2969 
 
 Surface and Volume Properties
  Accessible surface: 558.422  Positive charged surface: 326.287  Negative charged surface: 232.135  Volume: 279.75
  Hydrophobic surface: 470.529  Hydrophilic surface: 87.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.