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ENAMINE-ZINC03335915

 MMsINC code: MMs01379747
Type: Neutral
Formula: C22H16ClNO4
SMILES:   Clc1c2c(cccc2)c(OC(=O)\C=C\c2cc(OC)c(OCC#N)cc2)cc1
InChI:   InChI=1/C22H16ClNO4/c1-26-21-14-15(6-9-20(21)27-13-12-24)7-11-22(25)28-19-10-8-18(23)16-4-2-3-5-17(16)19/h2-11,14H,13H2,1H3/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.826 g/mol  logS: -7.09506  SlogP: 5.02298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756809  Sterimol/B1: 2.1881  Sterimol/B2: 4.29707  Sterimol/B3: 5.5154
  Sterimol/B4: 7.43615  Sterimol/L: 21.1862 
 
 Surface and Volume Properties
  Accessible surface: 668.51  Positive charged surface: 346.983  Negative charged surface: 312.364  Volume: 358.625
  Hydrophobic surface: 527.565  Hydrophilic surface: 140.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.