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NCID-ZINC01644018

 MMsINC code: MMs02285248
Type: Neutral
Formula: C7H5IO2
SMILES:   IC=1C=CC=CC(=O)C=1O
InChI:   InChI=1/C7H5IO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.019 g/mol  logS: -3.13609  SlogP: 1.995  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.31735e-07  Sterimol/B1: 2.35558  Sterimol/B2: 2.36042  Sterimol/B3: 3.4132
  Sterimol/B4: 5.9181  Sterimol/L: 8.6637 
 
 Surface and Volume Properties
  Accessible surface: 323.706  Positive charged surface: 122.676  Negative charged surface: 201.029  Volume: 146.875
  Hydrophobic surface: 250.657  Hydrophilic surface: 73.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.