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IBS-ZINC05047284

 MMsINC code: MMs01917513
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc(C2=NN(C(=O)C)C(C2)c2ccc(OC)cc2)c(OC(=O)C)cc1
InChI:   InChI=1/C20H19ClN2O4/c1-12(24)23-19(14-4-7-16(26-3)8-5-14)11-18(22-23)17-10-15(21)6-9-20(17)27-13(2)25/h4-10,19H,11H2,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=108.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -4.90727  SlogP: 4.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201022  Sterimol/B1: 2.30308  Sterimol/B2: 3.04178  Sterimol/B3: 5.76747
  Sterimol/B4: 10.1903  Sterimol/L: 15.4627 
 
 Surface and Volume Properties
  Accessible surface: 612.49  Positive charged surface: 346.726  Negative charged surface: 265.764  Volume: 352.75
  Hydrophobic surface: 531.767  Hydrophilic surface: 80.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.