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PUBCHEM-ZINC05234113

 MMsINC code: MMs03226485
Type: Tautomer
Formula: C10H9NO4
SMILES:   OC(=O)c1ccccc1NC(=O)\C=C/O
InChI:   InChI=1/C10H9NO4/c12-6-5-9(13)11-8-4-2-1-3-7(8)10(14)15/h1-6,12H,(H,11,13)(H,14,15)/b6-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -1.43747  SlogP: 1.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014759  Sterimol/B1: 2.30777  Sterimol/B2: 2.4272  Sterimol/B3: 3.15979
  Sterimol/B4: 6.48837  Sterimol/L: 11.9547 
 
 Surface and Volume Properties
  Accessible surface: 397.718  Positive charged surface: 224.254  Negative charged surface: 173.464  Volume: 181.625
  Hydrophobic surface: 234.513  Hydrophilic surface: 163.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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