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PUBCHEM-ZINC05234113

 MMsINC code: MMs03226483
Type: Tautomer
Formula: C10H9NO4
SMILES:   OC(=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)/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -1.41915  SlogP: 1.395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0247041  Sterimol/B1: 2.2708  Sterimol/B2: 2.62799  Sterimol/B3: 3.45044
  Sterimol/B4: 6.34674  Sterimol/L: 12.0317 
 
 Surface and Volume Properties
  Accessible surface: 395.536  Positive charged surface: 230.151  Negative charged surface: 165.386  Volume: 182.125
  Hydrophobic surface: 205.231  Hydrophilic surface: 190.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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