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ENAMINE-ZINC03497305

 MMsINC code: MMs01474489
Type: Neutral
Formula: C20H24N2O4
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)NC2CCCCC2C)=O)c1C
InChI:   InChI=1/C20H24N2O4/c1-13-8-6-7-11-16(13)21-17(23)12-25-20(24)18-14(2)26-22-19(18)15-9-4-3-5-10-15/h3-5,9-10,13,16H,6-8,11-12H2,1-2H3,(H,21,23)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -4.96701  SlogP: 3.50172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450451  Sterimol/B1: 2.28804  Sterimol/B2: 3.58756  Sterimol/B3: 3.66738
  Sterimol/B4: 10.2127  Sterimol/L: 16.4801 
 
 Surface and Volume Properties
  Accessible surface: 636.894  Positive charged surface: 380.856  Negative charged surface: 256.038  Volume: 347.875
  Hydrophobic surface: 529.803  Hydrophilic surface: 107.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.