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CHEMBRIDGE-ZINC04954724

 MMsINC code: MMs00814696
Type: Neutral
Formula: C20H13ClN2O2
SMILES:   Clc1ccc(cc1)/C(=C\c1n(ccc1)-c1cc(ccc1)C(O)=O)/C#N
InChI:   InChI=1/C20H13ClN2O2/c21-17-8-6-14(7-9-17)16(13-22)12-19-5-2-10-23(19)18-4-1-3-15(11-18)20(24)25/h1-12H,(H,24,25)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.789 g/mol  logS: -5.03682  SlogP: 4.89308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893062  Sterimol/B1: 2.43917  Sterimol/B2: 4.61119  Sterimol/B3: 5.20472
  Sterimol/B4: 6.25025  Sterimol/L: 17.5019 
 
 Surface and Volume Properties
  Accessible surface: 584.512  Positive charged surface: 265.505  Negative charged surface: 319.007  Volume: 318.75
  Hydrophobic surface: 396.877  Hydrophilic surface: 187.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00814697
CHEMBRIDGE-ZINC04954724