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IBS-ZINC00494782

 MMsINC code: MMs01739422
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C17H15ClN2O2/c1-2-10-7-13(16(22)8-15(10)21)17-14(9-19-20-17)11-3-5-12(18)6-4-11/h3-9,21-22H,2H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=72.5857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -5.32856  SlogP: 4.37067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169737  Sterimol/B1: 3.30043  Sterimol/B2: 4.37664  Sterimol/B3: 4.96074
  Sterimol/B4: 7.67477  Sterimol/L: 11.9792 
 
 Surface and Volume Properties
  Accessible surface: 517.505  Positive charged surface: 276.598  Negative charged surface: 240.907  Volume: 291.875
  Hydrophobic surface: 334.145  Hydrophilic surface: 183.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.