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CHEMBLOCK-ZINC03623666

 MMsINC code: MMs00538544
Type: Ionized
Formula: C22H26NO7-
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1
InChI:   InChI=1/C22H27NO7/c1-5-10-30-16-8-6-14(7-9-16)17(13-20(24)25)23-22(26)15-11-18(27-2)21(29-4)19(12-15)28-3/h6-9,11-12,17H,5,10,13H2,1-4H3,(H,23,26)(H,24,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.45 g/mol  logS: -4.16762  SlogP: 2.2078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993348  Sterimol/B1: 3.00496  Sterimol/B2: 3.96255  Sterimol/B3: 4.94467
  Sterimol/B4: 9.1722  Sterimol/L: 19.5053 
 
 Surface and Volume Properties
  Accessible surface: 745.971  Positive charged surface: 532.891  Negative charged surface: 213.079  Volume: 400.5
  Hydrophobic surface: 578.884  Hydrophilic surface: 167.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00538543
CHEMBLOCK-ZINC03623666