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KEYORGANICS-ZINC01398583

 MMsINC code: MMs02104965
Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(ccc1Cl)-c1onc(c1)COc1ccccc1
InChI:   InChI=1/C16H11Cl2NO2/c17-14-7-6-11(8-15(14)18)16-9-12(19-21-16)10-20-13-4-2-1-3-5-13/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=79.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.175 g/mol  logS: -5.86619  SlogP: 5.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00270125  Sterimol/B1: 2.37409  Sterimol/B2: 2.37601  Sterimol/B3: 4.72936
  Sterimol/B4: 5.25155  Sterimol/L: 18.0134 
 
 Surface and Volume Properties
  Accessible surface: 541.391  Positive charged surface: 224.788  Negative charged surface: 316.602  Volume: 281
  Hydrophobic surface: 506.487  Hydrophilic surface: 34.904
 
 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.