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PUBCHEM-ZINC05607257

 MMsINC code: MMs03323275
Type: Neutral
Formula: C14H16O6
SMILES:   O1CC2C(COC2=O)C1c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C14H16O6/c1-17-10-3-7(4-11(18-2)12(10)15)13-8-5-20-14(16)9(8)6-19-13/h3-4,8-9,13,15H,5-6H2,1-2H3/t8-,9-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.276 g/mol  logS: -1.77855  SlogP: 1.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091629  Sterimol/B1: 2.19177  Sterimol/B2: 3.04709  Sterimol/B3: 3.17937
  Sterimol/B4: 9.44073  Sterimol/L: 13.2902 
 
 Surface and Volume Properties
  Accessible surface: 490.472  Positive charged surface: 377.554  Negative charged surface: 112.918  Volume: 250.125
  Hydrophobic surface: 346.37  Hydrophilic surface: 144.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.