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ENAMINE-ZINC03346213

 MMsINC code: MMs01386481
Type: Neutral
Formula: C21H14ClFN2O2
SMILES:   Clc1cc(NC(=O)COc2ccc(cc2)-c2ccc(cc2)C#N)ccc1F
InChI:   InChI=1/C21H14ClFN2O2/c22-19-11-17(7-10-20(19)23)25-21(26)13-27-18-8-5-16(6-9-18)15-3-1-14(12-24)2-4-15/h1-11H,13H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=115.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.806 g/mol  logS: -7.23827  SlogP: 5.03528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0063347  Sterimol/B1: 2.48065  Sterimol/B2: 2.65481  Sterimol/B3: 3.43527
  Sterimol/B4: 5.66777  Sterimol/L: 22.8196 
 
 Surface and Volume Properties
  Accessible surface: 644.368  Positive charged surface: 285.646  Negative charged surface: 347.651  Volume: 341.75
  Hydrophobic surface: 513.918  Hydrophilic surface: 130.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.