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ACROSORGANICS-ZINC04284376

 MMsINC code: MMs00018038
Type: Neutral
Formula: C8H9Cl2NO
SMILES:   Clc1cc(cc(Cl)c1)C(N)CO
InChI:   InChI=1/C8H9Cl2NO/c9-6-1-5(8(11)4-12)2-7(10)3-6/h1-3,8,12H,4,11H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.072 g/mol  logS: -2.31584  SlogP: 2.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128671  Sterimol/B1: 3.03696  Sterimol/B2: 3.22451  Sterimol/B3: 3.30765
  Sterimol/B4: 6.08767  Sterimol/L: 10.7216 
 
 Surface and Volume Properties
  Accessible surface: 381.876  Positive charged surface: 173.656  Negative charged surface: 208.22  Volume: 175.25
  Hydrophobic surface: 279.565  Hydrophilic surface: 102.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00018039
ACROSORGANICS-ZINC04284376