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NCID-ZINC04921373

 MMsINC code: MMs02416404
Type: Ionized
Formula: C23H21O9-
SMILES:   O1CC2Cc3c(cc4OCOc4c3)C(C2(C(=O)[O-])C1=O)c1cc(OC)c(OC)c(OC)c
1
InChI:   InChI=1/C23H22O9/c1-27-17-6-12(7-18(28-2)20(17)29-3)19-14-8-16-15(31-10-32-16)5-11(14)4-13-9-30-22(26)23(13,19)21(24)25/h5-8,13,19H,4,9-10H2,1-3H3,(H,24,25)/p-1/t13-,19+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.412 g/mol  logS: -3.87315  SlogP: 1.03837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375295  Sterimol/B1: 2.1597  Sterimol/B2: 5.58903  Sterimol/B3: 6.33211
  Sterimol/B4: 8.89121  Sterimol/L: 14.7245 
 
 Surface and Volume Properties
  Accessible surface: 637.347  Positive charged surface: 464.39  Negative charged surface: 172.957  Volume: 385
  Hydrophobic surface: 458.556  Hydrophilic surface: 178.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 2  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: 0
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Parent related molecule:


MMs02416403
NCID-ZINC04921373