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PUBCHEM-ZINC04761181

 MMsINC code: MMs03167277
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(Cc1ccccc1)C(=O)NCCC(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C21H24N2O5/c1-27-20(25)18(14-16-8-4-2-5-9-16)23-19(24)12-13-22-21(26)28-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,22,26)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.89986  SlogP: 2.46977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370753  Sterimol/B1: 2.06493  Sterimol/B2: 3.55013  Sterimol/B3: 3.67557
  Sterimol/B4: 10.8922  Sterimol/L: 19.7534 
 
 Surface and Volume Properties
  Accessible surface: 721.881  Positive charged surface: 469.547  Negative charged surface: 252.334  Volume: 374.875
  Hydrophobic surface: 588.339  Hydrophilic surface: 133.542
 
 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.