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PUBCHEM-ZINC05234113

 MMsINC code: MMs03226488
Type: Ionized
Formula: C10H8NO4-
SMILES:   O=C([O-])c1ccccc1N/C(/O)=C\C=O
InChI:   InChI=1/C10H9NO4/c12-6-5-9(13)11-8-4-2-1-3-7(8)10(14)15/h1-6,11,13H,(H,14,15)/p-1/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.177 g/mol  logS: -1.6796  SlogP: 0.0603  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.13801e-08  Sterimol/B1: 2.09705  Sterimol/B2: 2.09754  Sterimol/B3: 3.6093
  Sterimol/B4: 5.58976  Sterimol/L: 12.5952 
 
 Surface and Volume Properties
  Accessible surface: 384.916  Positive charged surface: 195.928  Negative charged surface: 188.988  Volume: 182.625
  Hydrophobic surface: 207.007  Hydrophilic surface: 177.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs03226481
PUBCHEM-ZINC05234113