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NCID-ZINC01868294

 MMsINC code: MMs02375551
Type: Ionized
Formula: C22H23O9-
SMILES:   O(C)c1c2c(C=C(C(=O)[O-])C(CO)C2c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChI:   InChI=1/C22H24O9/c1-28-14-7-11(8-15(29-2)19(14)24)17-13(9-23)12(22(26)27)5-10-6-16(30-3)20(25)21(31-4)18(10)17/h5-8,13,17,23-25H,9H2,1-4H3,(H,26,27)/p-1/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.417 g/mol  logS: -2.98803  SlogP: 1.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411211  Sterimol/B1: 3.74364  Sterimol/B2: 4.31103  Sterimol/B3: 7.14536
  Sterimol/B4: 8.64272  Sterimol/L: 15.0884 
 
 Surface and Volume Properties
  Accessible surface: 637.077  Positive charged surface: 480.352  Negative charged surface: 156.725  Volume: 385.25
  Hydrophobic surface: 444.986  Hydrophilic surface: 192.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02375550
NCID-ZINC01868294