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ACROSORGANICS-ZINC02504354

 MMsINC code: MMs00013640
Type: Ionized
Formula: C8H5NO4-2
SMILES:   O=C([O-])c1cc(cc(N)c1)C(=O)[O-]
InChI:   InChI=1/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.131 g/mol  logS: -1.56546  SlogP: -2.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.53942e-08  Sterimol/B1: 2.09725  Sterimol/B2: 2.0973  Sterimol/B3: 3.13743
  Sterimol/B4: 6.1369  Sterimol/L: 10.8348 
 
 Surface and Volume Properties
  Accessible surface: 336.979  Positive charged surface: 135.249  Negative charged surface: 201.73  Volume: 147.5
  Hydrophobic surface: 98.2136  Hydrophilic surface: 238.7654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00013639
ACROSORGANICS-ZINC02504354