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PUBCHEM-ZINC05999443

MMsINC code: MMs03483507

Type: Ionized
Formula: C16H9O6-
SMILES:   O1C2=CC(=O)C=CC2=C(O)C(Oc2ccccc2)=C1C(=O)[O-]
InChI:   InChI=1/C16H10O6/c17-9-6-7-11-12(8-9)22-15(16(19)20)14(13(11)18)21-10-4-2-1-3-5-10/h1-8,18H,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.7616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.242 g/mol  logS: -4.47372  SlogP: 0.892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108141  Sterimol/B1: 3.06177  Sterimol/B2: 3.37569  Sterimol/B3: 4.64252
  Sterimol/B4: 5.47437  Sterimol/L: 14.8015 
 
 Surface and Volume Properties
  Accessible surface: 486.723  Positive charged surface: 220.074  Negative charged surface: 261.78  Volume: 253.875
  Hydrophobic surface: 325.635  Hydrophilic surface: 161.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03483506
PUBCHEM-ZINC05999443