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PUBCHEM-ZINC00192791

 MMsINC code: MMs02638078
Type: Ionized
Formula: C12H7NO4-2
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C)C(=O)[O-]
InChI:   InChI=1/C12H9NO4/c1-6-2-3-9-7(4-6)8(11(14)15)5-10(13-9)12(16)17/h2-5H,1H3,(H,14,15)(H,16,17)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.191 g/mol  logS: -3.05996  SlogP: -0.72978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158358  Sterimol/B1: 2.52436  Sterimol/B2: 2.68045  Sterimol/B3: 4.71932
  Sterimol/B4: 5.0114  Sterimol/L: 12.7783 
 
 Surface and Volume Properties
  Accessible surface: 409.665  Positive charged surface: 171.174  Negative charged surface: 233.449  Volume: 197.5
  Hydrophobic surface: 215.765  Hydrophilic surface: 193.9
 
 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:


MMs02638077
PUBCHEM-ZINC00192791