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PUBCHEM-ZINC05875725

 MMsINC code: MMs03425684
Type: Neutral
Formula: C20H19N3O5
SMILES:   O=C1c2c(N(CC(OC(CC)C(=O)Nc3nccc(c3)C)=O)C1=O)cccc2
InChI:   InChI=1/C20H19N3O5/c1-3-15(19(26)22-16-10-12(2)8-9-21-16)28-17(24)11-23-14-7-5-4-6-13(14)18(25)20(23)27/h4-10,15H,3,11H2,1-2H3,(H,21,22,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -4.39535  SlogP: 1.87982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046148  Sterimol/B1: 2.54967  Sterimol/B2: 3.79374  Sterimol/B3: 3.79606
  Sterimol/B4: 7.50528  Sterimol/L: 19.7862 
 
 Surface and Volume Properties
  Accessible surface: 642.416  Positive charged surface: 391.36  Negative charged surface: 251.055  Volume: 349.5
  Hydrophobic surface: 451.396  Hydrophilic surface: 191.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.