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NCID-ZINC01674530

 MMsINC code: MMs02310073
Type: Neutral
Formula: C6H6INO
SMILES:   ICC(=O)c1[nH]ccc1
InChI:   InChI=1/C6H6INO/c7-4-6(9)5-2-1-3-8-5/h1-3,8H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.024 g/mol  logS: -2.0942  SlogP: 1.6324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023265  Sterimol/B1: 2.37354  Sterimol/B2: 2.37657  Sterimol/B3: 3.34245
  Sterimol/B4: 3.63351  Sterimol/L: 11.4731 
 
 Surface and Volume Properties
  Accessible surface: 328.238  Positive charged surface: 129.322  Negative charged surface: 198.916  Volume: 144.125
  Hydrophobic surface: 247.322  Hydrophilic surface: 80.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.