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INDOFINE-ZINC04349687

 MMsINC code: MMs02092075
Type: Neutral
Formula: C21H20O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1O)C=1Oc2c(C(=O)C=1O)c(O)cc(O)
c2
InChI:   InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -2.54915  SlogP: -0.516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323652  Sterimol/B1: 2.72617  Sterimol/B2: 4.5831  Sterimol/B3: 4.89587
  Sterimol/B4: 5.66862  Sterimol/L: 18.9526 
 
 Surface and Volume Properties
  Accessible surface: 697.431  Positive charged surface: 473.742  Negative charged surface: 223.689  Volume: 378.875
  Hydrophobic surface: 306.471  Hydrophilic surface: 390.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  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.