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CHEMDIV-ZINC00121054

MMsINC code: MMs00833869

Type: Neutral
Formula: C11H7NO5
SMILES:   O=C1c2c(NC=C1C(O)=O)cc(cc2)C(O)=O
InChI:   InChI=1/C11H7NO5/c13-9-6-2-1-5(10(14)15)3-8(6)12-4-7(9)11(16)17/h1-4H,(H,12,13)(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.179 g/mol  logS: -1.88249  SlogP: 0.9615  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.23987e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09908  Sterimol/B3: 2.83921
  Sterimol/B4: 5.27432  Sterimol/L: 13.8713 
 
 Surface and Volume Properties
  Accessible surface: 396.983  Positive charged surface: 213.824  Negative charged surface: 183.158  Volume: 192.75
  Hydrophobic surface: 152.061  Hydrophilic surface: 244.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00833870
CHEMDIV-ZINC00121054