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PUBCHEM-ZINC05411234

 MMsINC code: MMs03260404
Type: Ionized
Formula: C6H5Cl2NO5-2
SMILES:   ClC(Cl)C(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H7Cl2NO5/c7-4(8)5(12)9-2(6(13)14)1-3(10)11/h2,4H,1H2,(H,9,12)(H,10,11)(H,13,14)/p-2/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=52.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.014 g/mol  logS: -1.5689  SlogP: -2.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172273  Sterimol/B1: 2.55832  Sterimol/B2: 3.87516  Sterimol/B3: 3.92237
  Sterimol/B4: 4.91543  Sterimol/L: 10.5416 
 
 Surface and Volume Properties
  Accessible surface: 382.625  Positive charged surface: 98.9971  Negative charged surface: 283.628  Volume: 171.625
  Hydrophobic surface: 55.8728  Hydrophilic surface: 326.7522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03260403
PUBCHEM-ZINC05411234