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CHEMBRIDGE-ZINC00543000

 MMsINC code: MMs00631760
Type: Neutral
Formula: C18H17ClN2O3
SMILES:   Clc1cc(C2=NN(C(=O)C)C(C2)c2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C18H17ClN2O3/c1-11(22)21-17(12-3-6-14(24-2)7-4-12)10-16(20-21)15-9-13(19)5-8-18(15)23/h3-9,17,23H,10H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=95.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.798 g/mol  logS: -4.1918  SlogP: 3.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164004  Sterimol/B1: 2.34936  Sterimol/B2: 3.51903  Sterimol/B3: 4.77374
  Sterimol/B4: 9.84619  Sterimol/L: 15.6756 
 
 Surface and Volume Properties
  Accessible surface: 578.65  Positive charged surface: 340.901  Negative charged surface: 237.749  Volume: 314.875
  Hydrophobic surface: 496.811  Hydrophilic surface: 81.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.