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PUBCHEM-ZINC01074953

 MMsINC code: MMs02764791
Type: Neutral
Formula: C13H12INO3
SMILES:   Ic1ccc(OCC(=O)NCc2occc2)cc1
InChI:   InChI=1/C13H12INO3/c14-10-3-5-11(6-4-10)18-9-13(16)15-8-12-2-1-7-17-12/h1-7H,8-9H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.147 g/mol  logS: -4.11882  SlogP: 2.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265026  Sterimol/B1: 2.98684  Sterimol/B2: 3.16788  Sterimol/B3: 3.49913
  Sterimol/B4: 4.91653  Sterimol/L: 17.8858 
 
 Surface and Volume Properties
  Accessible surface: 525.814  Positive charged surface: 240.373  Negative charged surface: 285.44  Volume: 255.25
  Hydrophobic surface: 446.258  Hydrophilic surface: 79.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.