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BACHEM-ZINC02004334

 MMsINC code: MMs00482648
Type: Neutral
Formula: C19H20N2O5
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C19H20N2O5/c22-17(12-20-19(25)26-13-15-9-5-2-6-10-15)21-16(18(23)24)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -3.60561  SlogP: 1.99127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581785  Sterimol/B1: 2.56162  Sterimol/B2: 3.47493  Sterimol/B3: 4.19172
  Sterimol/B4: 9.22746  Sterimol/L: 17.8479 
 
 Surface and Volume Properties
  Accessible surface: 650.932  Positive charged surface: 380.267  Negative charged surface: 270.664  Volume: 337.25
  Hydrophobic surface: 459.985  Hydrophilic surface: 190.947
 
 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


MMs00482649
BACHEM-ZINC02004334