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IBS-ZINC04749789

 MMsINC code: MMs01891753
Type: Neutral
Formula: C22H16Cl2N2O2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1ccc(OCc2ccc(Cl)cc2)cc1O
InChI:   InChI=1/C22H16Cl2N2O2/c23-16-5-1-14(2-6-16)13-28-18-9-10-19(21(27)11-18)22-20(12-25-26-22)15-3-7-17(24)8-4-15/h1-12,27H,13H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=99.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.288 g/mol  logS: -7.56739  SlogP: 6.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600478  Sterimol/B1: 2.2519  Sterimol/B2: 4.66004  Sterimol/B3: 4.85308
  Sterimol/B4: 7.78484  Sterimol/L: 18.7271 
 
 Surface and Volume Properties
  Accessible surface: 666.907  Positive charged surface: 313.093  Negative charged surface: 353.814  Volume: 367.125
  Hydrophobic surface: 537.478  Hydrophilic surface: 129.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.