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CHEMBLOCK-ZINC03623315

 MMsINC code: MMs00538462
Type: Ionized
Formula: C19H20NO6-
SMILES:   O(CC(=O)NC(CC(=O)[O-])c1ccc(OC)cc1)c1ccccc1OC
InChI:   InChI=1/C19H21NO6/c1-24-14-9-7-13(8-10-14)15(11-19(22)23)20-18(21)12-26-17-6-4-3-5-16(17)25-2/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.37 g/mol  logS: -3.6147  SlogP: 1.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517927  Sterimol/B1: 3.06585  Sterimol/B2: 3.96753  Sterimol/B3: 4.23465
  Sterimol/B4: 7.95471  Sterimol/L: 18.4134 
 
 Surface and Volume Properties
  Accessible surface: 655.423  Positive charged surface: 423.287  Negative charged surface: 232.136  Volume: 340.25
  Hydrophobic surface: 504.019  Hydrophilic surface: 151.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00538461
CHEMBLOCK-ZINC03623315