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CHEMSTAR-ZINC02172990

 MMsINC code: MMs01080432
Type: Ionized
Formula: C7H2ClN2O6-
SMILES:   Clc1cc(C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H3ClN2O6/c8-4-1-3(7(11)12)5(9(13)14)2-6(4)10(15)16/h1-2H,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=45.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.554 g/mol  logS: -3.92948  SlogP: 0.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591111  Sterimol/B1: 2.84345  Sterimol/B2: 2.95523  Sterimol/B3: 2.98482
  Sterimol/B4: 6.01823  Sterimol/L: 10.5881 
 
 Surface and Volume Properties
  Accessible surface: 374.466  Positive charged surface: 63.7192  Negative charged surface: 310.747  Volume: 168.25
  Hydrophobic surface: 137.475  Hydrophilic surface: 236.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01080431
CHEMSTAR-ZINC02172990