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PUBCHEM-ZINC04763910

 MMsINC code: MMs03168030
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CCNC(OCc1ccccc1)=O)C
InChI:   InChI=1/C21H24N2O5/c1-16(20(25)27-14-17-8-4-2-5-9-17)23-19(24)12-13-22-21(26)28-15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,22,26)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.1656  SlogP: 3.0838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235522  Sterimol/B1: 1.97483  Sterimol/B2: 3.50358  Sterimol/B3: 3.88061
  Sterimol/B4: 6.13223  Sterimol/L: 25.2808 
 
 Surface and Volume Properties
  Accessible surface: 738.4  Positive charged surface: 460.113  Negative charged surface: 278.287  Volume: 373.875
  Hydrophobic surface: 568.53  Hydrophilic surface: 169.87
 
 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.