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KEYORGANICS-ZINC01398150

 MMsINC code: MMs02104652
Type: Neutral
Formula: C16H10Cl3NO2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCc1onc(c1)-c1ccccc1
InChI:   InChI=1/C16H10Cl3NO2/c17-12-7-14(19)16(8-13(12)18)21-9-11-6-15(20-22-11)10-4-2-1-3-5-10/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.62 g/mol  logS: -6.60048  SlogP: 6.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056  Sterimol/B1: 3.19508  Sterimol/B2: 3.93579  Sterimol/B3: 4.35499
  Sterimol/B4: 4.68261  Sterimol/L: 18.5463 
 
 Surface and Volume Properties
  Accessible surface: 573.459  Positive charged surface: 201.69  Negative charged surface: 371.769  Volume: 293.25
  Hydrophobic surface: 537.373  Hydrophilic surface: 36.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.