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PUBCHEM-ZINC06439079

 MMsINC code: MMs03729617
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1ccccc1C1C(NN=C1C(OCC)=O)C(=O)c1ccccc1
InChI:   InChI=1/C19H17ClN2O3/c1-2-25-19(24)17-15(13-10-6-7-11-14(13)20)16(21-22-17)18(23)12-8-4-3-5-9-12/h3-11,15-16,21H,2H2,1H3/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -5.13564  SlogP: 3.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106484  Sterimol/B1: 3.61261  Sterimol/B2: 4.2502  Sterimol/B3: 4.28854
  Sterimol/B4: 7.74137  Sterimol/L: 16.6202 
 
 Surface and Volume Properties
  Accessible surface: 582.435  Positive charged surface: 323.112  Negative charged surface: 259.323  Volume: 325.25
  Hydrophobic surface: 446.112  Hydrophilic surface: 136.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.