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PUBCHEM-ZINC04097281

 MMsINC code: MMs03090361
Type: Neutral
Formula: C23H20O11
SMILES:   O(C)C1=CC(=O)C2(O)C(O)(C1O)C(=O)c1c(C2=O)c(O)c2c(cc(OC)c(C(O
C)=O)c2C)c1
InChI:   InChI=1/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.402 g/mol  logS: -5.0303  SlogP: -0.03588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0732054  Sterimol/B1: 1.969  Sterimol/B2: 4.02086  Sterimol/B3: 4.99468
  Sterimol/B4: 7.7623  Sterimol/L: 18.3621 
 
 Surface and Volume Properties
  Accessible surface: 673.113  Positive charged surface: 441.356  Negative charged surface: 220.921  Volume: 391.5
  Hydrophobic surface: 413.269  Hydrophilic surface: 259.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  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.