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PUBCHEM-ZINC00493174

 MMsINC code: MMs02692781
Type: Neutral
Formula: C11H13Cl2NO
SMILES:   Clc1cc(Cl)cc(\C=N\C(C)(C)C)c1O
InChI:   InChI=1/C11H13Cl2NO/c1-11(2,3)14-6-7-4-8(12)5-9(13)10(7)15/h4-6,15H,1-3H3/b14-6+

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Potential Energy
Epot(MMFF94)=53.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.137 g/mol  logS: -3.57402  SlogP: 3.9164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883383  Sterimol/B1: 2.34191  Sterimol/B2: 3.70277  Sterimol/B3: 4.90118
  Sterimol/B4: 5.66711  Sterimol/L: 12.5746 
 
 Surface and Volume Properties
  Accessible surface: 449.768  Positive charged surface: 218.734  Negative charged surface: 231.034  Volume: 223.125
  Hydrophobic surface: 359.435  Hydrophilic surface: 90.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.