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IBS-ZINC04772594

 MMsINC code: MMs01892442
Type: Ionized
Formula: C6H2Cl2NO3-
SMILES:   Clc1ccc(Cl)[n+]([O-])c1C(=O)[O-]
InChI:   InChI=1/C6H3Cl2NO3/c7-3-1-2-4(8)9(12)5(3)6(10)11/h1-2H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.992 g/mol  logS: -2.62264  SlogP: -0.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529644  Sterimol/B1: 2.9471  Sterimol/B2: 2.94774  Sterimol/B3: 3.25105
  Sterimol/B4: 5.74747  Sterimol/L: 9.24784 
 
 Surface and Volume Properties
  Accessible surface: 337.963  Positive charged surface: 64.1689  Negative charged surface: 273.794  Volume: 145.875
  Hydrophobic surface: 213.224  Hydrophilic surface: 124.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01892441
IBS-ZINC04772594