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INDOFINE-ZINC04349262

 MMsINC code: MMs02091981
Type: Neutral
Formula: C21H20O11
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c(O)c2c(OC(=CC2=O)c2cc(O)c(O)cc2)cc1O
InChI:   InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.38 g/mol  logS: -2.55557  SlogP: -0.2644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582985  Sterimol/B1: 3.63539  Sterimol/B2: 3.93617  Sterimol/B3: 4.52575
  Sterimol/B4: 5.55366  Sterimol/L: 19.5868 
 
 Surface and Volume Properties
  Accessible surface: 670.048  Positive charged surface: 431.715  Negative charged surface: 238.333  Volume: 369.875
  Hydrophobic surface: 303.743  Hydrophilic surface: 366.305
 
 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.