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PUBCHEM-ZINC02040362

 MMsINC code: MMs02862702
Type: Neutral
Formula: C17H20O6
SMILES:   O(C)c1ccccc1C(OCO)C(O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C17H20O6/c1-21-14-6-4-3-5-12(14)17(23-10-18)16(20)11-7-8-13(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.341 g/mol  logS: -2.30821  SlogP: 2.3415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150737  Sterimol/B1: 2.52267  Sterimol/B2: 3.11266  Sterimol/B3: 5.5875
  Sterimol/B4: 7.46859  Sterimol/L: 14.1961 
 
 Surface and Volume Properties
  Accessible surface: 561.638  Positive charged surface: 418.826  Negative charged surface: 142.812  Volume: 300.125
  Hydrophobic surface: 426.719  Hydrophilic surface: 134.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.