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PUBCHEM-ZINC06594847

 MMsINC code: MMs03813204
Type: Neutral
Formula: C16H14Cl2N2O6
SMILES:   Clc1cc(cc(Cl)c1OCC(OCC)=O)\C=C\c1onc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C16H14Cl2N2O6/c1-3-24-14(21)8-25-16-11(17)6-10(7-12(16)18)4-5-13-15(20(22)23)9(2)19-26-13/h4-7H,3,8H2,1-2H3/b5-4+

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Potential Energy
Epot(MMFF94)=92.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.202 g/mol  logS: -5.78939  SlogP: 4.31032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196658  Sterimol/B1: 2.24907  Sterimol/B2: 3.78163  Sterimol/B3: 4.48215
  Sterimol/B4: 6.17124  Sterimol/L: 21.5101 
 
 Surface and Volume Properties
  Accessible surface: 650.231  Positive charged surface: 282.011  Negative charged surface: 368.221  Volume: 328.875
  Hydrophobic surface: 477.252  Hydrophilic surface: 172.979
 
 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.