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INDOFINE-ZINC04349528

 MMsINC code: MMs02092038
Type: Neutral
Formula: C20H20O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc2c(OC(C2=O)c2cc(O)c(O)cc2)c1O
InChI:   InChI=1/C20H20O11/c21-6-12-14(25)16(27)17(28)20(30-12)29-11-4-2-8-13(24)18(31-19(8)15(11)26)7-1-3-9(22)10(23)5-7/h1-5,12,14,16-18,20-23,25-28H,6H2/t12-,14+,16+,17+,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.369 g/mol  logS: -1.98349  SlogP: -0.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849927  Sterimol/B1: 3.44419  Sterimol/B2: 4.1844  Sterimol/B3: 4.81364
  Sterimol/B4: 5.01111  Sterimol/L: 17.7848 
 
 Surface and Volume Properties
  Accessible surface: 659.107  Positive charged surface: 448.456  Negative charged surface: 210.651  Volume: 358.25
  Hydrophobic surface: 294.52  Hydrophilic surface: 364.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.