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IBS-ZINC05478326

 MMsINC code: MMs01951768
Type: Neutral
Formula: C12H8O5
SMILES:   O1C=C(\C=C\C(O)=O)C(=O)c2c1cc(O)cc2
InChI:   InChI=1/C12H8O5/c13-8-2-3-9-10(5-8)17-6-7(12(9)16)1-4-11(14)15/h1-6,13H,(H,14,15)/b4-1+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.191 g/mol  logS: -2.63109  SlogP: 1.492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00208363  Sterimol/B1: 2.13188  Sterimol/B2: 2.18794  Sterimol/B3: 3.13117
  Sterimol/B4: 4.7963  Sterimol/L: 14.9918 
 
 Surface and Volume Properties
  Accessible surface: 418.94  Positive charged surface: 204.724  Negative charged surface: 214.216  Volume: 199.625
  Hydrophobic surface: 230.306  Hydrophilic surface: 188.634
 
 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


MMs01951769
IBS-ZINC05478326