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KEYORGANICS-ZINC01398578

 MMsINC code: MMs02104960
Type: Neutral
Formula: C16H10Cl3NO2
SMILES:   Clc1ccccc1-c1onc(c1)COc1cc(Cl)ccc1Cl
InChI:   InChI=1/C16H10Cl3NO2/c17-10-5-6-14(19)16(7-10)21-9-11-8-15(22-20-11)12-3-1-2-4-13(12)18/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=84.47 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: 0.0253593  Sterimol/B1: 2.23653  Sterimol/B2: 3.35217  Sterimol/B3: 4.29805
  Sterimol/B4: 5.92924  Sterimol/L: 17.051 
 
 Surface and Volume Properties
  Accessible surface: 559.904  Positive charged surface: 205.991  Negative charged surface: 353.913  Volume: 293.875
  Hydrophobic surface: 526.508  Hydrophilic surface: 33.396
 
 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.