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CHEMBLOCK-ZINC03626629

 MMsINC code: MMs00538902
Type: Ionized
Formula: C22H26NO5-
SMILES:   O(CC(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H27NO5/c1-22(2,3)16-7-5-15(6-8-16)19(13-21(25)26)23-20(24)14-28-18-11-9-17(27-4)10-12-18/h5-12,19H,13-14H2,1-4H3,(H,23,24)(H,25,26)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -5.5839  SlogP: 2.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05682  Sterimol/B1: 2.59999  Sterimol/B2: 4.08622  Sterimol/B3: 4.70809
  Sterimol/B4: 7.66036  Sterimol/L: 20.09 
 
 Surface and Volume Properties
  Accessible surface: 699.124  Positive charged surface: 443.145  Negative charged surface: 255.979  Volume: 384.375
  Hydrophobic surface: 507.057  Hydrophilic surface: 192.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00538901
CHEMBLOCK-ZINC03626629