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PUBCHEM-ZINC06627047

 MMsINC code: MMs03828906
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(c1ccc(NC(=O)CC(NCCCOC)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C20H24N2O5/c1-26-13-5-12-21-18(20(24)25)14-19(23)22-15-8-10-17(11-9-15)27-16-6-3-2-4-7-16/h2-4,6-11,18,21H,5,12-14H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.35879  SlogP: 2.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655022  Sterimol/B1: 2.14847  Sterimol/B2: 2.84733  Sterimol/B3: 4.7839
  Sterimol/B4: 10.2411  Sterimol/L: 17.4839 
 
 Surface and Volume Properties
  Accessible surface: 686.544  Positive charged surface: 469.81  Negative charged surface: 216.734  Volume: 358.625
  Hydrophobic surface: 548.732  Hydrophilic surface: 137.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.