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IBS-ZINC00487085

 MMsINC code: MMs01737067
Type: Neutral
Formula: C13H10O5
SMILES:   O1C=C(\C=C\C(O)=O)C(=O)c2c1cc(OC)cc2
InChI:   InChI=1/C13H10O5/c1-17-9-3-4-10-11(6-9)18-7-8(13(10)16)2-5-12(14)15/h2-7H,1H3,(H,14,15)/b5-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.218 g/mol  logS: -3.04342  SlogP: 1.795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00363957  Sterimol/B1: 2.37457  Sterimol/B2: 2.37542  Sterimol/B3: 3.7796
  Sterimol/B4: 4.22402  Sterimol/L: 16.7174 
 
 Surface and Volume Properties
  Accessible surface: 448.219  Positive charged surface: 249.853  Negative charged surface: 198.366  Volume: 220.875
  Hydrophobic surface: 297.565  Hydrophilic surface: 150.654
 
 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


MMs01737068
IBS-ZINC00487085