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NCID-ZINC05159057

 MMsINC code: MMs02444837
Type: Neutral
Formula: C14H8O5
SMILES:   O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)C(O)=O
InChI:   InChI=1/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15H,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.213 g/mol  logS: -3.59414  SlogP: 1.6456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186825  Sterimol/B1: 2.81418  Sterimol/B2: 2.89244  Sterimol/B3: 4.83422
  Sterimol/B4: 5.25563  Sterimol/L: 12.8572 
 
 Surface and Volume Properties
  Accessible surface: 432.026  Positive charged surface: 213.682  Negative charged surface: 213.039  Volume: 215.5
  Hydrophobic surface: 249.917  Hydrophilic surface: 182.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02444838
NCID-ZINC05159057