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PUBCHEM-ZINC06019152

 MMsINC code: MMs03494626
Type: Neutral
Formula: C21H20O9
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(O)CO)c1O
InChI:   InChI=1/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -2.76052  SlogP: 0.04117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360544  Sterimol/B1: 2.89373  Sterimol/B2: 3.09435  Sterimol/B3: 3.53615
  Sterimol/B4: 6.76168  Sterimol/L: 17.6188 
 
 Surface and Volume Properties
  Accessible surface: 607.412  Positive charged surface: 420.831  Negative charged surface: 186.581  Volume: 351.625
  Hydrophobic surface: 334.677  Hydrophilic surface: 272.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.