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PUBCHEM-ZINC06524419

 MMsINC code: MMs03782493
Type: Neutral
Formula: C14H8ClF4NO2
SMILES:   Clc1cc(F)c2NC(OC(c2c1)(C#CC1CC1)C(F)(F)F)=O
InChI:   InChI=1/C14H8ClF4NO2/c15-8-5-9-11(10(16)6-8)20-12(21)22-13(9,14(17,18)19)4-3-7-1-2-7/h5-7H,1-2H2,(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=48.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.668 g/mol  logS: -6.0759  SlogP: 4.94361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129729  Sterimol/B1: 3.69954  Sterimol/B2: 3.93611  Sterimol/B3: 4.63823
  Sterimol/B4: 6.78796  Sterimol/L: 13.2619 
 
 Surface and Volume Properties
  Accessible surface: 497.464  Positive charged surface: 189.996  Negative charged surface: 307.467  Volume: 252.75
  Hydrophobic surface: 286.865  Hydrophilic surface: 210.599
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.