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PUBCHEM-ZINC03872810

 MMsINC code: MMs03081499
Type: Tautomer
Formula: C13H10O5
SMILES:   O1C(=CC(O)=CC1=O)\C=C/c1cc(O)c(O)cc1
InChI:   InChI=1/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.218 g/mol  logS: -2.76885  SlogP: 1.9936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076998  Sterimol/B1: 2.14336  Sterimol/B2: 4.08636  Sterimol/B3: 4.21544
  Sterimol/B4: 4.74208  Sterimol/L: 13.0019 
 
 Surface and Volume Properties
  Accessible surface: 423.595  Positive charged surface: 244.096  Negative charged surface: 179.499  Volume: 215.875
  Hydrophobic surface: 243.319  Hydrophilic surface: 180.276
 
 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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Parent related molecule:


MMs03081498
PUBCHEM-ZINC03872810