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PUBCHEM-ZINC03676894

 MMsINC code: MMs03039037
Type: Neutral
Formula: C8H8INO2
SMILES:   Ic1cc(ccc1)C(N)C(O)=O
InChI:   InChI=1/C8H8INO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.061 g/mol  logS: -2.03716  SlogP: 1.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185116  Sterimol/B1: 2.39343  Sterimol/B2: 3.00084  Sterimol/B3: 3.6957
  Sterimol/B4: 6.42372  Sterimol/L: 9.73133 
 
 Surface and Volume Properties
  Accessible surface: 378.607  Positive charged surface: 163.119  Negative charged surface: 215.487  Volume: 176.25
  Hydrophobic surface: 237.873  Hydrophilic surface: 140.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03039038
PUBCHEM-ZINC03676894