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NCID-ZINC01617193

 MMsINC code: MMs02266422
Type: Neutral
Formula: C17H12Cl4O2
SMILES:   ClC1c2c(cc(OC)c(OC)c2)C(Cl)=C1c1cc(Cl)c(Cl)cc1
InChI:   InChI=1/C17H12Cl4O2/c1-22-13-6-9-10(7-14(13)23-2)17(21)15(16(9)20)8-3-4-11(18)12(19)5-8/h3-7,16H,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=98.2834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.093 g/mol  logS: -6.9296  SlogP: 6.5067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545187  Sterimol/B1: 1.969  Sterimol/B2: 3.04325  Sterimol/B3: 4.58231
  Sterimol/B4: 7.5261  Sterimol/L: 16.3969 
 
 Surface and Volume Properties
  Accessible surface: 586.796  Positive charged surface: 281.348  Negative charged surface: 305.448  Volume: 319.25
  Hydrophobic surface: 518.542  Hydrophilic surface: 68.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.