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PUBCHEM-ZINC04760601

 MMsINC code: MMs03167094
Type: Neutral
Formula: C22H27N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C(=O)N
InChI:   InChI=1/C22H27N3O5/c1-14(2)19(25-22(29)30-13-16-6-4-3-5-7-16)21(28)24-18(20(23)27)12-15-8-10-17(26)11-9-15/h3-11,14,18-19,26H,12-13H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.25713  SlogP: 2.12217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437161  Sterimol/B1: 3.23978  Sterimol/B2: 3.27135  Sterimol/B3: 3.80911
  Sterimol/B4: 8.62298  Sterimol/L: 19.3446 
 
 Surface and Volume Properties
  Accessible surface: 693.928  Positive charged surface: 431.975  Negative charged surface: 261.953  Volume: 397.75
  Hydrophobic surface: 446.259  Hydrophilic surface: 247.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.