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PUBCHEM-ZINC00366939

 MMsINC code: MMs02664594
Type: Neutral
Formula: C13H11Cl2NO4
SMILES:   Clc1cc(Cl)cc(-c2oncc2)c1OCC(OCC)=O
InChI:   InChI=1/C13H11Cl2NO4/c1-2-18-12(17)7-19-13-9(11-3-4-16-20-11)5-8(14)6-10(13)15/h3-6H,2,7H2,1H3

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Potential Energy
Epot(MMFF94)=70.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.14 g/mol  logS: -4.68075  SlogP: 3.5903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436061  Sterimol/B1: 2.34598  Sterimol/B2: 4.0087  Sterimol/B3: 5.36832
  Sterimol/B4: 6.38378  Sterimol/L: 15.8328 
 
 Surface and Volume Properties
  Accessible surface: 526.795  Positive charged surface: 264.529  Negative charged surface: 262.267  Volume: 264.375
  Hydrophobic surface: 436.387  Hydrophilic surface: 90.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.