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PUBCHEM-ZINC04208875

 MMsINC code: MMs03100060
Type: Neutral
Formula: C9H7IO
SMILES:   Ic1cc2cc(oc2cc1)C
InChI:   InChI=1/C9H7IO/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.058 g/mol  logS: -4.13512  SlogP: 3.34582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135343  Sterimol/B1: 2.35899  Sterimol/B2: 2.51201  Sterimol/B3: 3.94832
  Sterimol/B4: 4.02825  Sterimol/L: 12.2106 
 
 Surface and Volume Properties
  Accessible surface: 371.005  Positive charged surface: 149.916  Negative charged surface: 215.273  Volume: 169.875
  Hydrophobic surface: 359.244  Hydrophilic surface: 11.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.