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INDOFINE-ZINC04349562

MMsINC code: MMs02092046

Type: Neutral
Formula: C22H22O11
SMILES:   O1C(CC2=C(Oc3c(C2=O)c(O)cc(O)c3)c2cc(O)c(O)c(O)c2)C(O)C(O)C(
O)C1C
InChI:   InChI=1/C22H22O11/c1-7-17(27)21(31)20(30)15(32-7)6-10-18(28)16-11(24)4-9(23)5-14(16)33-22(10)8-2-12(25)19(29)13(26)3-8/h2-5,7,15,17,20-21,23-27,29-31H,6H2,1H3/t7-,15-,17-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=171.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.407 g/mol  logS: -2.64132  SlogP: 0.4611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200147  Sterimol/B1: 2.34234  Sterimol/B2: 4.13264  Sterimol/B3: 6.00738
  Sterimol/B4: 8.48528  Sterimol/L: 14.5743 
 
 Surface and Volume Properties
  Accessible surface: 649.121  Positive charged surface: 448.217  Negative charged surface: 200.904  Volume: 383.75
  Hydrophobic surface: 276.613  Hydrophilic surface: 372.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.