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CHEMSTAR-ZINC04142724

 MMsINC code: MMs01108519
Type: Neutral
Formula: C17H17ClN2O3
SMILES:   Clc1ccc(OCC(=O)N\N=C(\CC)/c2ccccc2O)cc1
InChI:   InChI=1/C17H17ClN2O3/c1-2-15(14-5-3-4-6-16(14)21)19-20-17(22)11-23-13-9-7-12(18)8-10-13/h3-10,21H,2,11H2,1H3,(H,20,22)/b19-15+

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Potential Energy
Epot(MMFF94)=110.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.787 g/mol  logS: -4.49524  SlogP: 3.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131691  Sterimol/B1: 2.0768  Sterimol/B2: 2.55472  Sterimol/B3: 3.43835
  Sterimol/B4: 7.26482  Sterimol/L: 19.8068 
 
 Surface and Volume Properties
  Accessible surface: 601.375  Positive charged surface: 317.718  Negative charged surface: 283.658  Volume: 306
  Hydrophobic surface: 486.076  Hydrophilic surface: 115.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.