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CHEMBRIDGE-ZINC04739674

 MMsINC code: MMs00781600
Type: Neutral
Formula: C23H16ClFN2O2
SMILES:   Clc1ccc(cc1)/C(=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)/C#N
InChI:   InChI=1/C23H16ClFN2O2/c24-19-5-3-17(4-6-19)18(14-26)13-16-1-11-22(12-2-16)29-15-23(28)27-21-9-7-20(25)8-10-21/h1-13H,15H2,(H,27,28)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.844 g/mol  logS: -7.0952  SlogP: 5.56078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380344  Sterimol/B1: 2.30777  Sterimol/B2: 3.66345  Sterimol/B3: 3.86098
  Sterimol/B4: 9.31924  Sterimol/L: 20.6114 
 
 Surface and Volume Properties
  Accessible surface: 678.197  Positive charged surface: 328.759  Negative charged surface: 349.438  Volume: 370.625
  Hydrophobic surface: 549.616  Hydrophilic surface: 128.581
 
 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.