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ALFAAESAR-ZINC01736768

 MMsINC code: MMs00022118
Type: Neutral
Formula: C7H5IO
SMILES:   Ic1ccc(cc1)C=O
InChI:   InChI=1/C7H5IO/c8-7-3-1-6(5-9)2-4-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2363 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: 3.04057e-07  Sterimol/B1: 2.35705  Sterimol/B2: 2.35895  Sterimol/B3: 2.4299
  Sterimol/B4: 4.85813  Sterimol/L: 11.0612 
 
 Surface and Volume Properties
  Accessible surface: 323.447  Positive charged surface: 126.274  Negative charged surface: 197.173  Volume: 142.5
  Hydrophobic surface: 261.833  Hydrophilic surface: 61.614
 
 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.