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NCID-ZINC05371854

 MMsINC code: MMs02456234
Type: Neutral
Formula: C20H16O9
SMILES:   O1C2Oc3c(C2(O)CC1OCC)c(O)c1c(c3)C(=O)c2c(C1=O)c(O)ccc2O
InChI:   InChI=1/C20H16O9/c1-2-27-11-6-20(26)15-10(28-19(20)29-11)5-7-12(18(15)25)17(24)14-9(22)4-3-8(21)13(14)16(7)23/h3-5,11,19,21-22,25-26H,2,6H2,1H3/t11-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.339 g/mol  logS: -3.49395  SlogP: 1.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600328  Sterimol/B1: 2.53276  Sterimol/B2: 2.93536  Sterimol/B3: 5.76863
  Sterimol/B4: 6.82054  Sterimol/L: 17.6733 
 
 Surface and Volume Properties
  Accessible surface: 605.819  Positive charged surface: 401.606  Negative charged surface: 204.213  Volume: 329.875
  Hydrophobic surface: 338.413  Hydrophilic surface: 267.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules: no related molecules available.