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CHEMBLOCK-ZINC03626810

 MMsINC code: MMs00538923
Type: Ionized
Formula: C19H20NO6-
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)COc1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C19H21NO6/c1-24-16-9-8-13(10-17(16)25-2)15(11-19(22)23)20-18(21)12-26-14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5463 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: 0.121574  Sterimol/B1: 2.46702  Sterimol/B2: 3.54411  Sterimol/B3: 6.47668
  Sterimol/B4: 7.88799  Sterimol/L: 18.0441 
 
 Surface and Volume Properties
  Accessible surface: 647.952  Positive charged surface: 416.65  Negative charged surface: 231.302  Volume: 339.875
  Hydrophobic surface: 496.91  Hydrophilic surface: 151.042
 
 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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Parent related molecule:


MMs00538922
CHEMBLOCK-ZINC03626810