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PUBCHEM-ZINC05510789

 MMsINC code: MMs03291996
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)NCC(CC(=O)NCCC(OC)=O)c1ccccc1
InChI:   InChI=1/C22H26N2O5/c1-28-21(26)12-13-23-20(25)14-19(18-10-6-3-7-11-18)15-24-22(27)29-16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,23,25)(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.65634  SlogP: 3.0324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479549  Sterimol/B1: 3.01706  Sterimol/B2: 3.62525  Sterimol/B3: 4.95692
  Sterimol/B4: 6.6756  Sterimol/L: 23.7295 
 
 Surface and Volume Properties
  Accessible surface: 752.917  Positive charged surface: 509.064  Negative charged surface: 243.853  Volume: 389.875
  Hydrophobic surface: 611.987  Hydrophilic surface: 140.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.