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ASINEX-ZINC00176620

 MMsINC code: MMs00085139
Type: Neutral
Formula: C16H9ClFNO2
SMILES:   Clc1cc(ccc1)\C=C\1/N=C(OC/1=O)c1ccc(F)cc1
InChI:   InChI=1/C16H9ClFNO2/c17-12-3-1-2-10(8-12)9-14-16(20)21-15(19-14)11-4-6-13(18)7-5-11/h1-9H/b14-9-

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Potential Energy
Epot(MMFF94)=78.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.704 g/mol  logS: -6.08628  SlogP: 3.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000495063  Sterimol/B1: 2.16667  Sterimol/B2: 2.25983  Sterimol/B3: 2.5662
  Sterimol/B4: 7.81379  Sterimol/L: 16.0495 
 
 Surface and Volume Properties
  Accessible surface: 507.876  Positive charged surface: 205.366  Negative charged surface: 302.51  Volume: 259.25
  Hydrophobic surface: 425.908  Hydrophilic surface: 81.968
 
 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.