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ASINEX-ZINC01813053

 MMsINC code: MMs00258341
Type: Neutral
Formula: C16H23NO3
SMILES:   OC(=O)C(C(CC(=O)Nc1ccc(cc1)C)C)CCC
InChI:   InChI=1/C16H23NO3/c1-4-5-14(16(19)20)12(3)10-15(18)17-13-8-6-11(2)7-9-13/h6-9,12,14H,4-5,10H2,1-3H3,(H,17,18)(H,19,20)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -3.76977  SlogP: 3.46062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419658  Sterimol/B1: 2.33004  Sterimol/B2: 3.02634  Sterimol/B3: 3.56926
  Sterimol/B4: 7.09479  Sterimol/L: 17.2317 
 
 Surface and Volume Properties
  Accessible surface: 551.116  Positive charged surface: 359.933  Negative charged surface: 191.183  Volume: 285.25
  Hydrophobic surface: 397.82  Hydrophilic surface: 153.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00258342
ASINEX-ZINC01813053