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ASINEX-ZINC04610423

 MMsINC code: MMs00355444
Type: Neutral
Formula: C14H14INO3
SMILES:   Ic1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C14H14INO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.174 g/mol  logS: -2.50579  SlogP: 2.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086924  Sterimol/B1: 2.63602  Sterimol/B2: 4.38139  Sterimol/B3: 4.67719
  Sterimol/B4: 4.98448  Sterimol/L: 15.9173 
 
 Surface and Volume Properties
  Accessible surface: 507.951  Positive charged surface: 258.937  Negative charged surface: 249.014  Volume: 266.5
  Hydrophobic surface: 376.953  Hydrophilic surface: 130.998
 
 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


MMs00355445
ASINEX-ZINC04610423