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PUBCHEM-ZINC02790051

 MMsINC code: MMs02927273
Type: Neutral
Formula: C19H19Cl2NO2
SMILES:   Clc1cc(cc(Cl)c1)C(=O)\C=C\Nc1cc(C(C)C)c(O)cc1C
InChI:   InChI=1/C19H19Cl2NO2/c1-11(2)16-10-17(12(3)6-19(16)24)22-5-4-18(23)13-7-14(20)9-15(21)8-13/h4-11,22,24H,1-3H3/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.272 g/mol  logS: -6.01117  SlogP: 5.93932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281419  Sterimol/B1: 2.16566  Sterimol/B2: 3.61773  Sterimol/B3: 3.63089
  Sterimol/B4: 8.57808  Sterimol/L: 17.0653 
 
 Surface and Volume Properties
  Accessible surface: 625.097  Positive charged surface: 287.225  Negative charged surface: 337.872  Volume: 335.25
  Hydrophobic surface: 500.793  Hydrophilic surface: 124.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02927274
PUBCHEM-ZINC02790051