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PUBCHEM-ZINC06118006

MMsINC code: MMs03547047

Type: Neutral
Formula: C12H8O5
SMILES:   Oc1c(c2c(cc1C(O)=O)cccc2)C(O)=O
InChI:   InChI=1/C12H8O5/c13-10-8(11(14)15)5-6-3-1-2-4-7(6)9(10)12(16)17/h1-5,13H,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.191 g/mol  logS: -2.83961  SlogP: 1.9418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257778  Sterimol/B1: 2.56254  Sterimol/B2: 2.78851  Sterimol/B3: 3.17331
  Sterimol/B4: 7.53125  Sterimol/L: 11.6866 
 
 Surface and Volume Properties
  Accessible surface: 410.647  Positive charged surface: 207.41  Negative charged surface: 192.166  Volume: 197
  Hydrophobic surface: 197.739  Hydrophilic surface: 212.908
 
 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


MMs03547048
PUBCHEM-ZINC06118006