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IBS-ZINC05163966

 MMsINC code: MMs01926478
Type: Neutral
Formula: C19H17ClN2O2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C19H17ClN2O2/c1-12(2)11-24-15-7-8-16(18(23)9-15)19-17(10-21-22-19)13-3-5-14(20)6-4-13/h3-10,23H,1,11H2,2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=88.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.81 g/mol  logS: -5.57838  SlogP: 5.0576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705416  Sterimol/B1: 2.45978  Sterimol/B2: 4.68298  Sterimol/B3: 5.78256
  Sterimol/B4: 6.87052  Sterimol/L: 15.4158 
 
 Surface and Volume Properties
  Accessible surface: 598.455  Positive charged surface: 323.902  Negative charged surface: 274.552  Volume: 320.125
  Hydrophobic surface: 429.867  Hydrophilic surface: 168.588
 
 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.