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INDOFINE-ZINC04349424

 MMsINC code: MMs02092010
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c(O)c2c(OC(=CC2=O)c2ccc(O)cc2)cc1O
InChI:   InChI=1/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17+,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -2.91752  SlogP: 0.03  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538192  Sterimol/B1: 3.68913  Sterimol/B2: 4.22397  Sterimol/B3: 4.54657
  Sterimol/B4: 5.22296  Sterimol/L: 19.5877 
 
 Surface and Volume Properties
  Accessible surface: 643.417  Positive charged surface: 404.914  Negative charged surface: 238.504  Volume: 361.75
  Hydrophobic surface: 323.942  Hydrophilic surface: 319.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.