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PUBCHEM-ZINC00057701

 MMsINC code: MMs02630856
Type: Neutral
Formula: C13H10ClF3N2O2
SMILES:   Clc1ccc(-n2nc(C(F)(F)F)c(c2)C(OCC)=O)cc1
InChI:   InChI=1/C13H10ClF3N2O2/c1-2-21-12(20)10-7-19(18-11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3

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Potential Energy
Epot(MMFF94)=71.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.682 g/mol  logS: -4.19149  SlogP: 4.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149771  Sterimol/B1: 2.36389  Sterimol/B2: 2.37659  Sterimol/B3: 2.81118
  Sterimol/B4: 8.16298  Sterimol/L: 15.8199 
 
 Surface and Volume Properties
  Accessible surface: 518.19  Positive charged surface: 211.587  Negative charged surface: 306.604  Volume: 253.125
  Hydrophobic surface: 340.941  Hydrophilic surface: 177.249
 
 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.