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IBS-ZINC02115109

 MMsINC code: MMs01788529
Type: Neutral
Formula: C21H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c(cc1)C(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C21H24O9/c1-28-12-4-2-11(3-5-12)8-15(23)14-7-6-13(9-16(14)24)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-7,9,17-22,24-27H,8,10H2,1H3/t17-,18+,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.414 g/mol  logS: -2.62002  SlogP: 0.00487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038108  Sterimol/B1: 2.82275  Sterimol/B2: 4.49217  Sterimol/B3: 4.83276
  Sterimol/B4: 5.48088  Sterimol/L: 21.2207 
 
 Surface and Volume Properties
  Accessible surface: 687.239  Positive charged surface: 489.952  Negative charged surface: 197.288  Volume: 375.5
  Hydrophobic surface: 438.884  Hydrophilic surface: 248.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.