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KEYORGANICS-ZINC01398123

 MMsINC code: MMs02104630
Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(OCc2onc(c2)-c2ccccc2)ccc1Cl
InChI:   InChI=1/C16H11Cl2NO2/c17-14-7-6-12(8-15(14)18)20-10-13-9-16(19-21-13)11-4-2-1-3-5-11/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=76.5131 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: 0.0519605  Sterimol/B1: 3.12607  Sterimol/B2: 3.79465  Sterimol/B3: 4.30531
  Sterimol/B4: 4.56922  Sterimol/L: 18.5462 
 
 Surface and Volume Properties
  Accessible surface: 552.285  Positive charged surface: 220.811  Negative charged surface: 331.474  Volume: 278.125
  Hydrophobic surface: 511.358  Hydrophilic surface: 40.927
 
 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.