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ALFAAESAR-ZINC00078154

 MMsINC code: MMs00019477
Type: Neutral
Formula: C7H5IO
SMILES:   Ic1cc(ccc1)C=O
InChI:   InChI=1/C7H5IO/c8-7-3-1-2-6(4-7)5-9/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.02 g/mol  logS: -2.38251  SlogP: 2.1037  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.78609e-07  Sterimol/B1: 2.35656  Sterimol/B2: 2.35944  Sterimol/B3: 2.48751
  Sterimol/B4: 6.36834  Sterimol/L: 9.55155 
 
 Surface and Volume Properties
  Accessible surface: 319.579  Positive charged surface: 124.339  Negative charged surface: 195.24  Volume: 143.875
  Hydrophobic surface: 258.792  Hydrophilic surface: 60.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.