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IBS-ZINC04023502

 MMsINC code: MMs01874380
Type: Ionized
Formula: C22H19O7-
SMILES:   O1c2c(ccc(OC(C(=O)[O-])C)c2)C(=O)C(c2cc3OCCOc3cc2)=C1CC
InChI:   InChI=1/C22H20O7/c1-3-16-20(13-4-7-17-19(10-13)27-9-8-26-17)21(23)15-6-5-14(11-18(15)29-16)28-12(2)22(24)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.387 g/mol  logS: -5.65069  SlogP: 2.3714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555708  Sterimol/B1: 2.39509  Sterimol/B2: 3.82887  Sterimol/B3: 3.86761
  Sterimol/B4: 8.02634  Sterimol/L: 19.9874 
 
 Surface and Volume Properties
  Accessible surface: 653.181  Positive charged surface: 404.373  Negative charged surface: 248.808  Volume: 356.875
  Hydrophobic surface: 468.96  Hydrophilic surface: 184.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01874379
IBS-ZINC04023502