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ENAMINE-ZINC04996600

 MMsINC code: MMs01573599
Type: Neutral
Formula: C22H26N2O5
SMILES:   o1cccc1C(=O)Nc1cc(ccc1C)C(OC(C(=O)NC1CCCCC1)C)=O
InChI:   InChI=1/C22H26N2O5/c1-14-10-11-16(13-18(14)24-21(26)19-9-6-12-28-19)22(27)29-15(2)20(25)23-17-7-4-3-5-8-17/h6,9-13,15,17H,3-5,7-8H2,1-2H3,(H,23,25)(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -5.61956  SlogP: 3.83452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313058  Sterimol/B1: 2.38558  Sterimol/B2: 3.67431  Sterimol/B3: 4.33324
  Sterimol/B4: 8.35357  Sterimol/L: 22.1634 
 
 Surface and Volume Properties
  Accessible surface: 715.808  Positive charged surface: 449.782  Negative charged surface: 266.026  Volume: 384.875
  Hydrophobic surface: 584.83  Hydrophilic surface: 130.978
 
 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.