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PUBCHEM-ZINC06567862

 MMsINC code: MMs03801831
Type: Ionized
Formula: C12H7N2O4-
SMILES:   Oc1ccccc1C(=O)c1ncc(nc1)C(=O)[O-]
InChI:   InChI=1/C12H8N2O4/c15-10-4-2-1-3-7(10)11(16)8-5-14-9(6-13-8)12(17)18/h1-6,15H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.198 g/mol  logS: -1.11515  SlogP: -0.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184665  Sterimol/B1: 2.14854  Sterimol/B2: 2.53938  Sterimol/B3: 2.96787
  Sterimol/B4: 5.95713  Sterimol/L: 14.1935 
 
 Surface and Volume Properties
  Accessible surface: 421.672  Positive charged surface: 223.856  Negative charged surface: 197.816  Volume: 207.875
  Hydrophobic surface: 241.347  Hydrophilic surface: 180.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03801830
PUBCHEM-ZINC06567862