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ASINEX-ZINC02958472

 MMsINC code: MMs00282018
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)=72.6541 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: 0.0567731  Sterimol/B1: 2.25046  Sterimol/B2: 2.4596  Sterimol/B3: 4.33001
  Sterimol/B4: 8.19959  Sterimol/L: 16.8963 
 
 Surface and Volume Properties
  Accessible surface: 555.551  Positive charged surface: 354.589  Negative charged surface: 200.961  Volume: 297.625
  Hydrophobic surface: 345.812  Hydrophilic surface: 209.739
 
 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


MMs00282019
ASINEX-ZINC02958472