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PUBCHEM-ZINC04763491

 MMsINC code: MMs03167934
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(Cc1ccccc1)C(=O)NCCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H22N2O5/c23-18(22-17(19(24)25)13-15-7-3-1-4-8-15)11-12-21-20(26)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,26)(H,22,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.48753  SlogP: 2.38137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387701  Sterimol/B1: 2.53476  Sterimol/B2: 3.45519  Sterimol/B3: 3.75654
  Sterimol/B4: 9.26512  Sterimol/L: 19.1876 
 
 Surface and Volume Properties
  Accessible surface: 687.427  Positive charged surface: 411.945  Negative charged surface: 275.482  Volume: 356
  Hydrophobic surface: 498.217  Hydrophilic surface: 189.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03167935
PUBCHEM-ZINC04763491