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KEYORGANICS-ZINC01393820

 MMsINC code: MMs02101688
Type: Neutral
Formula: C16H10Cl3NO2
SMILES:   Clc1cc(OCc2onc(c2)-c2ccc(Cl)cc2)cc(Cl)c1
InChI:   InChI=1/C16H10Cl3NO2/c17-11-3-1-10(2-4-11)16-8-15(22-20-16)9-21-14-6-12(18)5-13(19)7-14/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1827 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: 0.0543704  Sterimol/B1: 2.84757  Sterimol/B2: 3.16163  Sterimol/B3: 5.05288
  Sterimol/B4: 5.08474  Sterimol/L: 18.5176 
 
 Surface and Volume Properties
  Accessible surface: 574.645  Positive charged surface: 191.773  Negative charged surface: 382.872  Volume: 294.25
  Hydrophobic surface: 534.571  Hydrophilic surface: 40.074
 
 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.