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PUBCHEM-ZINC04654743

 MMsINC code: MMs03147307
Type: Neutral
Formula: C21H18O8
SMILES:   OC1(CC(O)c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)C1C(OC)=O)C
InChI:   InChI=1/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.367 g/mol  logS: -3.72516  SlogP: 1.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446965  Sterimol/B1: 2.62005  Sterimol/B2: 3.84637  Sterimol/B3: 4.8201
  Sterimol/B4: 6.39959  Sterimol/L: 16.0205 
 
 Surface and Volume Properties
  Accessible surface: 580.692  Positive charged surface: 394.897  Negative charged surface: 185.795  Volume: 341.25
  Hydrophobic surface: 349.493  Hydrophilic surface: 231.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.