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NCID-ZINC05218089

 MMsINC code: MMs02450316
Type: Neutral
Formula: C22H20O9
SMILES:   OC1(CC(O)c2c(C1C(OC)=O)c(O)c1c(C(=O)c3c(cccc3O)C1=O)c2O)CC
InChI:   InChI=1/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.393 g/mol  logS: -3.56498  SlogP: 1.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419248  Sterimol/B1: 3.19825  Sterimol/B2: 3.49002  Sterimol/B3: 3.86074
  Sterimol/B4: 7.42784  Sterimol/L: 17.3183 
 
 Surface and Volume Properties
  Accessible surface: 615.57  Positive charged surface: 416.29  Negative charged surface: 199.28  Volume: 363.875
  Hydrophobic surface: 369.759  Hydrophilic surface: 245.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.