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PUBCHEM-ZINC00387899

 MMsINC code: MMs02671023
Type: Neutral
Formula: C16H17ClN2O3
SMILES:   Clc1cc(OCC)c(OCC)cc1NC(=O)c1ccncc1
InChI:   InChI=1/C16H17ClN2O3/c1-3-21-14-9-12(17)13(10-15(14)22-4-2)19-16(20)11-5-7-18-8-6-11/h5-10H,3-4H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=84.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.776 g/mol  logS: -3.5862  SlogP: 3.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202074  Sterimol/B1: 2.31989  Sterimol/B2: 2.35803  Sterimol/B3: 2.97522
  Sterimol/B4: 9.8471  Sterimol/L: 16.7181 
 
 Surface and Volume Properties
  Accessible surface: 580.134  Positive charged surface: 378.387  Negative charged surface: 201.747  Volume: 293.75
  Hydrophobic surface: 477.835  Hydrophilic surface: 102.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.