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NCID-ZINC01728131

 MMsINC code: MMs02351575
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)C(NC(=O)C)C(C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H16N2O3/c1-8(13(14(18)19)16-9(2)17)11-7-15-12-6-4-3-5-10(11)12/h3-8,13,15H,1-2H3,(H,16,17)(H,18,19)/t8-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.08735  SlogP: 1.8607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138251  Sterimol/B1: 2.30653  Sterimol/B2: 2.93209  Sterimol/B3: 5.28501
  Sterimol/B4: 5.84453  Sterimol/L: 14.6872 
 
 Surface and Volume Properties
  Accessible surface: 479.897  Positive charged surface: 285.959  Negative charged surface: 191.696  Volume: 249.875
  Hydrophobic surface: 310.684  Hydrophilic surface: 169.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02351576
NCID-ZINC01728131