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PUBCHEM-ZINC06567436

 MMsINC code: MMs03801420
Type: Neutral
Formula: C15H7ClF3NO3
SMILES:   Clc1cc2c(NC(OC2(C#Cc2ccoc2)C(F)(F)F)=O)cc1
InChI:   InChI=1/C15H7ClF3NO3/c16-10-1-2-12-11(7-10)14(15(17,18)19,23-13(21)20-12)5-3-9-4-6-22-8-9/h1-2,4,6-8H,(H,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=46.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.672 g/mol  logS: -5.89826  SlogP: 5.03581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085765  Sterimol/B1: 2.90664  Sterimol/B2: 3.79412  Sterimol/B3: 4.19521
  Sterimol/B4: 7.44978  Sterimol/L: 14.164 
 
 Surface and Volume Properties
  Accessible surface: 508.386  Positive charged surface: 156.559  Negative charged surface: 351.827  Volume: 261.625
  Hydrophobic surface: 323.645  Hydrophilic surface: 184.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.