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PUBCHEM-ZINC03746255

 MMsINC code: MMs03068335
Type: Neutral
Formula: C17H12Cl3NO2
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2c(c1CC(O)=O)c(Cl)ccc2C
InChI:   InChI=1/C17H12Cl3NO2/c1-8-2-5-12(19)15-11(7-14(22)23)17(21-16(8)15)10-4-3-9(18)6-13(10)20/h2-6,21H,7H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.647 g/mol  logS: -6.46417  SlogP: 5.73059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119793  Sterimol/B1: 2.07867  Sterimol/B2: 3.34337  Sterimol/B3: 5.02284
  Sterimol/B4: 8.29396  Sterimol/L: 14.9821 
 
 Surface and Volume Properties
  Accessible surface: 552.982  Positive charged surface: 227.176  Negative charged surface: 323.803  Volume: 302.625
  Hydrophobic surface: 460.081  Hydrophilic surface: 92.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03068336
PUBCHEM-ZINC03746255