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PUBCHEM-ZINC06175821

 MMsINC code: MMs03581926
Type: Neutral
Formula: C22H17Cl2NO2
SMILES:   Clc1cc(Cl)ccc1\C=C\1/CC(Cc2c/1nc1c(cccc1)c2C(O)=O)C
InChI:   InChI=1/C22H17Cl2NO2/c1-12-8-14(10-13-6-7-15(23)11-18(13)24)21-17(9-12)20(22(26)27)16-4-2-3-5-19(16)25-21/h2-7,10-12H,8-9H2,1H3,(H,26,27)/b14-10-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.289 g/mol  logS: -6.91742  SlogP: 6.36267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897975  Sterimol/B1: 3.40588  Sterimol/B2: 4.12219  Sterimol/B3: 4.55684
  Sterimol/B4: 8.22617  Sterimol/L: 14.3861 
 
 Surface and Volume Properties
  Accessible surface: 596.052  Positive charged surface: 283.804  Negative charged surface: 307.213  Volume: 355.75
  Hydrophobic surface: 483.515  Hydrophilic surface: 112.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03581927
PUBCHEM-ZINC06175821