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PUBCHEM-ZINC04098657

 MMsINC code: MMs03091145
Type: Neutral
Formula: C21H20O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(ccc1)C(=O)c1c(C2=O)c(O)cc(c1)C
InChI:   InChI=1/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -3.4094  SlogP: -0.34528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364171  Sterimol/B1: 3.36783  Sterimol/B2: 3.50817  Sterimol/B3: 4.57379
  Sterimol/B4: 5.97231  Sterimol/L: 17.8263 
 
 Surface and Volume Properties
  Accessible surface: 632.965  Positive charged surface: 417.983  Negative charged surface: 214.982  Volume: 357
  Hydrophobic surface: 367.553  Hydrophilic surface: 265.412
 
 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.