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NCID-ZINC01870460

 MMsINC code: MMs02376158
Type: Neutral
Formula: C7H5IO2
SMILES:   Ic1ccc(O)cc1C=O
InChI:   InChI=1/C7H5IO2/c8-7-2-1-6(10)3-5(7)4-9/h1-4,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.019 g/mol  logS: -2.02056  SlogP: 1.8093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100126  Sterimol/B1: 2.14541  Sterimol/B2: 2.59746  Sterimol/B3: 3.62186
  Sterimol/B4: 4.5902  Sterimol/L: 9.39567 
 
 Surface and Volume Properties
  Accessible surface: 326.86  Positive charged surface: 150.995  Negative charged surface: 175.866  Volume: 147
  Hydrophobic surface: 229.035  Hydrophilic surface: 97.825
 
 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.