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IBS-ZINC02136887

 MMsINC code: MMs01794035
Type: Tautomer
Formula: C22H22O7
SMILES:   O\1c2c(ccc(OC(C(OC)=O)C)c2C)C(=O)/C/1=C/c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H22O7/c1-12-16(28-13(2)22(24)27-5)9-7-15-20(23)19(29-21(12)15)11-14-6-8-17(25-3)18(10-14)26-4/h6-11,13H,1-5H3/b19-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.411 g/mol  logS: -5.59548  SlogP: 3.56872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311522  Sterimol/B1: 2.21238  Sterimol/B2: 2.258  Sterimol/B3: 4.77047
  Sterimol/B4: 7.45475  Sterimol/L: 20.6568 
 
 Surface and Volume Properties
  Accessible surface: 689.503  Positive charged surface: 507.318  Negative charged surface: 182.185  Volume: 372.125
  Hydrophobic surface: 587.263  Hydrophilic surface: 102.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01794034
IBS-ZINC02136887