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IBS-ZINC02198797

 MMsINC code: MMs01799790
Type: Neutral
Formula: C22H17ClN2O2
SMILES:   Clc1ccc(cc1)/C(=C\c1cc(n(c1C)-c1cc(ccc1)C(O)=O)C)/C#N
InChI:   InChI=1/C22H17ClN2O2/c1-14-10-18(11-19(13-24)16-6-8-20(23)9-7-16)15(2)25(14)21-5-3-4-17(12-21)22(26)27/h3-12H,1-2H3,(H,26,27)/b19-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.843 g/mol  logS: -5.51068  SlogP: 5.50992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114443  Sterimol/B1: 3.72671  Sterimol/B2: 4.05729  Sterimol/B3: 4.30649
  Sterimol/B4: 7.38715  Sterimol/L: 15.9752 
 
 Surface and Volume Properties
  Accessible surface: 629.24  Positive charged surface: 313.048  Negative charged surface: 316.193  Volume: 355.625
  Hydrophobic surface: 448.881  Hydrophilic surface: 180.359
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01799791
IBS-ZINC02198797