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CHEMBLOCK-ZINC00106361

 MMsINC code: MMs00498410
Type: Neutral
Formula: C19H20O6
SMILES:   O1CCOc2c1cc(cc2)C(CC(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H20O6/c1-22-15-5-3-12(9-17(15)23-2)14(11-19(20)21)13-4-6-16-18(10-13)25-8-7-24-16/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.363 g/mol  logS: -3.29049  SlogP: 3.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255456  Sterimol/B1: 2.17892  Sterimol/B2: 2.30897  Sterimol/B3: 7.5088
  Sterimol/B4: 8.70529  Sterimol/L: 15.0759 
 
 Surface and Volume Properties
  Accessible surface: 590.816  Positive charged surface: 446.428  Negative charged surface: 144.388  Volume: 320.375
  Hydrophobic surface: 467.801  Hydrophilic surface: 123.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00498411
CHEMBLOCK-ZINC00106361