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ASINEX-ZINC04588609

 MMsINC code: MMs00354132
Type: Neutral
Formula: C17H12ClNO2
SMILES:   Clc1ccccc1\C=C/1\N=C(OC\1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H12ClNO2/c1-11-6-8-12(9-7-11)16-19-15(17(20)21-16)10-13-4-2-3-5-14(13)18/h2-10H,1H3/b15-10-

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Potential Energy
Epot(MMFF94)=85.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.741 g/mol  logS: -6.26522  SlogP: 3.99292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00604524  Sterimol/B1: 2.39054  Sterimol/B2: 2.50395  Sterimol/B3: 3.45601
  Sterimol/B4: 7.31282  Sterimol/L: 15.7372 
 
 Surface and Volume Properties
  Accessible surface: 523.72  Positive charged surface: 242.359  Negative charged surface: 281.36  Volume: 274.75
  Hydrophobic surface: 444.704  Hydrophilic surface: 79.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.