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PUBCHEM-ZINC06030359

 MMsINC code: MMs03502859
Type: Ionized
Formula: C20H21O9-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1OC(=O)C(C)c1cc2c(cc(OC)cc2)cc1
InChI:   InChI=1/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/p-1/t9-,14-,15-,16+,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.379 g/mol  logS: -3.77899  SlogP: -0.9474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039908  Sterimol/B1: 2.14918  Sterimol/B2: 2.18212  Sterimol/B3: 4.58787
  Sterimol/B4: 8.60771  Sterimol/L: 19.6672 
 
 Surface and Volume Properties
  Accessible surface: 644.585  Positive charged surface: 387.446  Negative charged surface: 247.26  Volume: 354.75
  Hydrophobic surface: 400.22  Hydrophilic surface: 244.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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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Parent related molecule:


MMs03502858
PUBCHEM-ZINC06030359