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IBS-ZINC02136528

 MMsINC code: MMs01793980
Type: Neutral
Formula: C19H16O7
SMILES:   O\1c2c(ccc(OCC(O)=O)c2)C(=O)/C/1=C\c1cc(OC)ccc1OC
InChI:   InChI=1/C19H16O7/c1-23-12-4-6-15(24-2)11(7-12)8-17-19(22)14-5-3-13(9-16(14)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.33 g/mol  logS: -4.69547  SlogP: 2.7834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246548  Sterimol/B1: 2.5427  Sterimol/B2: 2.75474  Sterimol/B3: 3.49278
  Sterimol/B4: 9.26663  Sterimol/L: 18.5167 
 
 Surface and Volume Properties
  Accessible surface: 611.558  Positive charged surface: 415.327  Negative charged surface: 196.231  Volume: 317.25
  Hydrophobic surface: 460.219  Hydrophilic surface: 151.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01793981
IBS-ZINC02136528