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PUBCHEM-ZINC06094027

 MMsINC code: MMs03540193
Type: Neutral
Formula: C20H18O7
SMILES:   O1CC(C(O)c2cc3OCOc3cc2)C(Cc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.357 g/mol  logS: -3.28529  SlogP: 2.30477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866233  Sterimol/B1: 3.32309  Sterimol/B2: 3.74368  Sterimol/B3: 5.58592
  Sterimol/B4: 7.00136  Sterimol/L: 14.397 
 
 Surface and Volume Properties
  Accessible surface: 555.98  Positive charged surface: 354.559  Negative charged surface: 201.421  Volume: 324
  Hydrophobic surface: 357.569  Hydrophilic surface: 198.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.