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PUBCHEM-ZINC06158615

 MMsINC code: MMs03569687
Type: Neutral
Formula: C11H9Cl2NO2
SMILES:   Clc1cc(ccc1Cl)\C=C(/C(=O)C)\C(=O)N
InChI:   InChI=1/C11H9Cl2NO2/c1-6(15)8(11(14)16)4-7-2-3-9(12)10(13)5-7/h2-5H,1H3,(H2,14,16)/b8-4-

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Potential Energy
Epot(MMFF94)=48.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.104 g/mol  logS: -3.9597  SlogP: 2.4511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0954573  Sterimol/B1: 3.10286  Sterimol/B2: 3.67648  Sterimol/B3: 4.04835
  Sterimol/B4: 4.64101  Sterimol/L: 13.4812 
 
 Surface and Volume Properties
  Accessible surface: 433.704  Positive charged surface: 178.781  Negative charged surface: 254.923  Volume: 215
  Hydrophobic surface: 317.111  Hydrophilic surface: 116.593
 
 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.