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PUBCHEM-ZINC04762395

 MMsINC code: MMs03167724
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)C(CC)C
InChI:   InChI=1/C23H28N2O5/c1-3-17(2)21(25-23(28)30-16-19-12-8-5-9-13-19)22(27)24-14-20(26)29-15-18-10-6-4-7-11-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,24,27)(H,25,28)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.20244  SlogP: 3.7199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419439  Sterimol/B1: 1.98404  Sterimol/B2: 2.28101  Sterimol/B3: 5.6653
  Sterimol/B4: 9.01408  Sterimol/L: 23.1605 
 
 Surface and Volume Properties
  Accessible surface: 768.139  Positive charged surface: 477.071  Negative charged surface: 291.069  Volume: 404.875
  Hydrophobic surface: 603.299  Hydrophilic surface: 164.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.