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PUBCHEM-ZINC02985654

 MMsINC code: MMs02974785
Type: Neutral
Formula: C19H22O6
SMILES:   O(CCOCCOc1ccc(cc1)C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C19H22O6/c1-2-23-17-4-3-5-18(14-17)25-13-11-22-10-12-24-16-8-6-15(7-9-16)19(20)21/h3-9,14H,2,10-13H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -3.76961  SlogP: 3.2579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690661  Sterimol/B1: 2.2787  Sterimol/B2: 2.63468  Sterimol/B3: 5.34858
  Sterimol/B4: 8.93125  Sterimol/L: 19.0184 
 
 Surface and Volume Properties
  Accessible surface: 670.512  Positive charged surface: 454.625  Negative charged surface: 215.887  Volume: 335.25
  Hydrophobic surface: 532.217  Hydrophilic surface: 138.295
 
 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


MMs02974786
PUBCHEM-ZINC02985654