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PUBCHEM-ZINC04529217

 MMsINC code: MMs03128984
Type: Neutral
Formula: C21H15Cl3O2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.708 g/mol  logS: -6.78546  SlogP: 6.4559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.505297  Sterimol/B1: 4.83899  Sterimol/B2: 5.2653  Sterimol/B3: 5.46156
  Sterimol/B4: 7.65416  Sterimol/L: 13.6798 
 
 Surface and Volume Properties
  Accessible surface: 589.575  Positive charged surface: 226.077  Negative charged surface: 363.498  Volume: 347.625
  Hydrophobic surface: 519.178  Hydrophilic surface: 70.397
 
 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


MMs03128985
PUBCHEM-ZINC04529217