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PUBCHEM-ZINC05881272

 MMsINC code: MMs03426643
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1ccc(cc1)CC(=O)NC(CNC(=O)Cc1ccc(OC)cc1)C
InChI:   InChI=1/C21H26N2O4/c1-15(23-21(25)13-17-6-10-19(27-3)11-7-17)14-22-20(24)12-16-4-8-18(26-2)9-5-16/h4-11,15H,12-14H2,1-3H3,(H,22,24)(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.02239  SlogP: 2.10984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442764  Sterimol/B1: 2.09022  Sterimol/B2: 3.59234  Sterimol/B3: 4.25933
  Sterimol/B4: 8.77915  Sterimol/L: 22.7005 
 
 Surface and Volume Properties
  Accessible surface: 702.907  Positive charged surface: 511.08  Negative charged surface: 191.827  Volume: 370.875
  Hydrophobic surface: 593.971  Hydrophilic surface: 108.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.