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IBS-ZINC02107267

 MMsINC code: MMs01786673
Type: Neutral
Formula: C20H18O6
SMILES:   O\1c2c(ccc(OC(C(OC)=O)C)c2)C(=O)/C/1=C\c1cc(OC)ccc1
InChI:   InChI=1/C20H18O6/c1-12(20(22)24-3)25-15-7-8-16-17(11-15)26-18(19(16)21)10-13-5-4-6-14(9-13)23-2/h4-12H,1-3H3/b18-10-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.358 g/mol  logS: -5.38463  SlogP: 3.2517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0254295  Sterimol/B1: 2.14408  Sterimol/B2: 5.05246  Sterimol/B3: 5.64945
  Sterimol/B4: 6.34304  Sterimol/L: 19.2105 
 
 Surface and Volume Properties
  Accessible surface: 629.03  Positive charged surface: 411.575  Negative charged surface: 217.455  Volume: 330.75
  Hydrophobic surface: 506.814  Hydrophilic surface: 122.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01786674
IBS-ZINC02107267