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PUBCHEM-ZINC02015202

 MMsINC code: MMs02851606
Type: Neutral
Formula: C11H12INO4
SMILES:   Ic1cc(ccc1O)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.124 g/mol  logS: -2.22525  SlogP: 1.12857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142231  Sterimol/B1: 2.0666  Sterimol/B2: 3.82969  Sterimol/B3: 4.10322
  Sterimol/B4: 7.55494  Sterimol/L: 12.0944 
 
 Surface and Volume Properties
  Accessible surface: 477.452  Positive charged surface: 228.124  Negative charged surface: 249.328  Volume: 238.625
  Hydrophobic surface: 307.313  Hydrophilic surface: 170.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02851607
PUBCHEM-ZINC02015202