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NCID-ZINC05809660

 MMsINC code: MMs02499441
Type: Neutral
Formula: C21H22O10
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)C1(O)CO)c1ccc(OC)c(OC)c1OC
InChI:   InChI=1/C21H22O10/c1-26-12-5-4-10(18(27-2)19(12)28-3)16-11-6-14-15(30-9-29-14)7-13(11)31-21(25,8-22)17(16)20(23)24/h4-7,16-17,22,25H,8-9H2,1-3H3,(H,23,24)/t16-,17+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.397 g/mol  logS: -2.77103  SlogP: 1.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304454  Sterimol/B1: 2.16851  Sterimol/B2: 5.86877  Sterimol/B3: 7.09251
  Sterimol/B4: 8.16861  Sterimol/L: 13.3953 
 
 Surface and Volume Properties
  Accessible surface: 641.729  Positive charged surface: 502.953  Negative charged surface: 138.775  Volume: 371.875
  Hydrophobic surface: 425.732  Hydrophilic surface: 215.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  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


MMs02499442
NCID-ZINC05809660