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ASINEX-ZINC05006394

 MMsINC code: MMs00434005
Type: Neutral
Formula: C17H20N2O4
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)Nc1ccc(cc1)C(=O)N)C
InChI:   InChI=1/C17H20N2O4/c1-9-7-13(14(17(22)23)8-10(9)2)16(21)19-12-5-3-11(4-6-12)15(18)20/h3-6,13-14H,7-8H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -2.42719  SlogP: 2.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117768  Sterimol/B1: 2.1564  Sterimol/B2: 3.10656  Sterimol/B3: 4.69019
  Sterimol/B4: 8.3782  Sterimol/L: 14.3263 
 
 Surface and Volume Properties
  Accessible surface: 541.225  Positive charged surface: 350.39  Negative charged surface: 190.835  Volume: 295.125
  Hydrophobic surface: 344.07  Hydrophilic surface: 197.155
 
 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


MMs00434006
ASINEX-ZINC05006394