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NCID-ZINC01564830

 MMsINC code: MMs02226446
Type: Ionized
Formula: C22H24O8-2
SMILES:   O(C)c1cc(ccc1OC)CC(C(Cc1cc(OC)c(OC)cc1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C22H26O8/c1-27-17-7-5-13(11-19(17)29-3)9-15(21(23)24)16(22(25)26)10-14-6-8-18(28-2)20(12-14)30-4/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,23,24)(H,25,26)/p-2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -3.47634  SlogP: 0.23834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507091  Sterimol/B1: 2.96551  Sterimol/B2: 4.26648  Sterimol/B3: 5.11145
  Sterimol/B4: 6.81882  Sterimol/L: 20.8778 
 
 Surface and Volume Properties
  Accessible surface: 700.459  Positive charged surface: 488.83  Negative charged surface: 211.629  Volume: 391.875
  Hydrophobic surface: 545.373  Hydrophilic surface: 155.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  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:


MMs02226445
NCID-ZINC01564830