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ENAMINE-ZINC03381919

 MMsINC code: MMs01407480
Type: Neutral
Formula: C21H26N2O5
SMILES:   O=C1N(CC(OCC(=O)Nc2ccc(cc2)C(C)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C21H26N2O5/c1-13(2)14-7-9-15(10-8-14)22-18(24)12-28-19(25)11-23-20(26)16-5-3-4-6-17(16)21(23)27/h7-10,13,16-17H,3-6,11-12H2,1-2H3,(H,22,24)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -5.19801  SlogP: 2.4669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302404  Sterimol/B1: 2.80561  Sterimol/B2: 3.32627  Sterimol/B3: 4.48077
  Sterimol/B4: 4.77725  Sterimol/L: 22.0668 
 
 Surface and Volume Properties
  Accessible surface: 684.074  Positive charged surface: 459.067  Negative charged surface: 225.007  Volume: 368
  Hydrophobic surface: 492.101  Hydrophilic surface: 191.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.