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PUBCHEM-ZINC02033937

 MMsINC code: MMs02860317
Type: Neutral
Formula: C12H8O6
SMILES:   O1c2c(C=C(C(OC)=O)C1=O)cc(cc2)C(O)=O
InChI:   InChI=1/C12H8O6/c1-17-11(15)8-5-7-4-6(10(13)14)2-3-9(7)18-12(8)16/h2-5H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.19 g/mol  logS: -3.15816  SlogP: 0.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00751661  Sterimol/B1: 2.43443  Sterimol/B2: 2.43508  Sterimol/B3: 3.72912
  Sterimol/B4: 4.75599  Sterimol/L: 15.3148 
 
 Surface and Volume Properties
  Accessible surface: 434.704  Positive charged surface: 256.08  Negative charged surface: 178.624  Volume: 206.875
  Hydrophobic surface: 240.996  Hydrophilic surface: 193.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02860318
PUBCHEM-ZINC02033937