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PUBCHEM-ZINC06793326

 MMsINC code: MMs03861544
Type: Neutral
Formula: C20H24O6
SMILES:   O(C)c1cc(ccc1O)C1c2cc(O)c(OC)cc2CC(CO)C1CO
InChI:   InChI=1/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -2.37068  SlogP: 2.01997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170046  Sterimol/B1: 2.22602  Sterimol/B2: 5.87581  Sterimol/B3: 6.01403
  Sterimol/B4: 6.4835  Sterimol/L: 15.3006 
 
 Surface and Volume Properties
  Accessible surface: 601.178  Positive charged surface: 474.673  Negative charged surface: 126.505  Volume: 335.125
  Hydrophobic surface: 393.06  Hydrophilic surface: 208.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.