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AURORAFEINCHEMIE-ZINC06667253

 MMsINC code: MMs00479756
Type: Tautomer
Formula: C11H9Cl2NO2
SMILES:   Clc1cc(Cl)ccc1N\C=C\1/CCOC/1=O
InChI:   InChI=1/C11H9Cl2NO2/c12-8-1-2-10(9(13)5-8)14-6-7-3-4-16-11(7)15/h1-2,5-6,14H,3-4H2/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.104 g/mol  logS: -3.37101  SlogP: 3.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142843  Sterimol/B1: 2.66179  Sterimol/B2: 2.73793  Sterimol/B3: 3.17687
  Sterimol/B4: 6.22102  Sterimol/L: 14.4586 
 
 Surface and Volume Properties
  Accessible surface: 441.303  Positive charged surface: 186.112  Negative charged surface: 255.191  Volume: 215
  Hydrophobic surface: 368.69  Hydrophilic surface: 72.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00479755
AURORAFEINCHEMIE-ZINC06667253