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IBS-ZINC00508316

 MMsINC code: MMs01743180
Type: Neutral
Formula: C12H9Cl2NO3
SMILES:   Clc1cc(Cl)ccc1-c1noc(c1)C(OCC)=O
InChI:   InChI=1/C12H9Cl2NO3/c1-2-17-12(16)11-6-10(15-18-11)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3

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Potential Energy
Epot(MMFF94)=56.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.114 g/mol  logS: -4.75685  SlogP: 3.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00699217  Sterimol/B1: 2.41221  Sterimol/B2: 2.47766  Sterimol/B3: 4.32311
  Sterimol/B4: 4.33195  Sterimol/L: 17.4551 
 
 Surface and Volume Properties
  Accessible surface: 489.759  Positive charged surface: 217.144  Negative charged surface: 272.615  Volume: 236.375
  Hydrophobic surface: 400.071  Hydrophilic surface: 89.688
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.