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NCID-ZINC05809256

 MMsINC code: MMs02499115
Type: Neutral
Formula: C22H24O9
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)C1(O)C)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C22H24O9/c1-5-28-21(24)19-18(11-6-16(26-3)20(23)17(7-11)27-4)12-8-14-15(30-10-29-14)9-13(12)31-22(19,2)25/h6-9,18-19,23,25H,5,10H2,1-4H3/t18-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.425 g/mol  logS: -3.62799  SlogP: 2.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.500378  Sterimol/B1: 3.52773  Sterimol/B2: 3.76648  Sterimol/B3: 7.2826
  Sterimol/B4: 7.55575  Sterimol/L: 12.9816 
 
 Surface and Volume Properties
  Accessible surface: 643.664  Positive charged surface: 478.907  Negative charged surface: 164.756  Volume: 382
  Hydrophobic surface: 432.472  Hydrophilic surface: 211.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.