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PUBCHEM-ZINC04529217

 MMsINC code: MMs03128985
Type: Ionized
Formula: C21H14Cl3O2-
SMILES:   Clc1ccc(cc1)C(CC(=O)[O-])(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI:   InChI=1/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.7 g/mol  logS: -7.04591  SlogP: 5.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444056  Sterimol/B1: 4.65337  Sterimol/B2: 5.32907  Sterimol/B3: 5.85582
  Sterimol/B4: 7.61394  Sterimol/L: 13.401 
 
 Surface and Volume Properties
  Accessible surface: 604.818  Positive charged surface: 215.411  Negative charged surface: 389.407  Volume: 352.875
  Hydrophobic surface: 533.915  Hydrophilic surface: 70.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03128984
PUBCHEM-ZINC04529217