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KEYORGANICS-ZINC01398161

 MMsINC code: MMs02104659
Type: Neutral
Formula: C18H16ClNO3
SMILES:   Clc1cc(C)c(OCc2onc(c2)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H16ClNO3/c1-12-9-14(19)5-8-18(12)22-11-16-10-17(20-23-16)13-3-6-15(21-2)7-4-13/h3-10H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=89.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.783 g/mol  logS: -5.34275  SlogP: 5.15742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615925  Sterimol/B1: 2.19433  Sterimol/B2: 2.35054  Sterimol/B3: 5.18157
  Sterimol/B4: 5.74695  Sterimol/L: 20.1613 
 
 Surface and Volume Properties
  Accessible surface: 593.034  Positive charged surface: 322.658  Negative charged surface: 270.376  Volume: 305.75
  Hydrophobic surface: 547.519  Hydrophilic surface: 45.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.