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PUBCHEM-ZINC05325998

 MMsINC code: MMs03240314
Type: Neutral
Formula: C22H26N2O6
SMILES:   O(C)c1ccc(NC(=O)CCC(=O)NC(C(O)c2ccccc2)C(OCC)=O)cc1
InChI:   InChI=1/C22H26N2O6/c1-3-30-22(28)20(21(27)15-7-5-4-6-8-15)24-19(26)14-13-18(25)23-16-9-11-17(29-2)12-10-16/h4-12,20-21,27H,3,13-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -3.8745  SlogP: 2.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340262  Sterimol/B1: 2.51834  Sterimol/B2: 2.95516  Sterimol/B3: 5.03137
  Sterimol/B4: 7.59472  Sterimol/L: 23.1098 
 
 Surface and Volume Properties
  Accessible surface: 713.7  Positive charged surface: 473.408  Negative charged surface: 240.292  Volume: 393.125
  Hydrophobic surface: 544.595  Hydrophilic surface: 169.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.