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VITASM-ZINC04723199

 MMsINC code: MMs03960452
Type: Neutral
Formula: C22H17ClN2O3
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C(\C(=O)Nc1cc(OCC)ccc1)/C#N
InChI:   InChI=1/C22H17ClN2O3/c1-2-27-19-8-4-7-18(13-19)25-22(26)16(14-24)12-20-9-10-21(28-20)15-5-3-6-17(23)11-15/h3-13H,2H2,1H3,(H,25,26)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.842 g/mol  logS: -7.50628  SlogP: 5.54438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776292  Sterimol/B1: 2.43919  Sterimol/B2: 5.50877  Sterimol/B3: 6.34209
  Sterimol/B4: 8.84498  Sterimol/L: 15.6874 
 
 Surface and Volume Properties
  Accessible surface: 666.283  Positive charged surface: 348.679  Negative charged surface: 317.604  Volume: 364.5
  Hydrophobic surface: 537.022  Hydrophilic surface: 129.261
 
 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.