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ACROSORGANICS-ZINC00035806

 MMsINC code: MMs00002885
Type: Ionized
Formula: C7H3NO4-2
SMILES:   O=C([O-])c1cc(cnc1)C(=O)[O-]
InChI:   InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.104 g/mol  logS: -0.58644  SlogP: -2.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.26879e-08  Sterimol/B1: 2.09711  Sterimol/B2: 2.09753  Sterimol/B3: 3.0844
  Sterimol/B4: 4.66636  Sterimol/L: 10.7852 
 
 Surface and Volume Properties
  Accessible surface: 308.3  Positive charged surface: 130.629  Negative charged surface: 177.672  Volume: 130.5
  Hydrophobic surface: 110.449  Hydrophilic surface: 197.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs00002884
ACROSORGANICS-ZINC00035806