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ALFAAESAR-ZINC04277237

 MMsINC code: MMs00024679
Type: Neutral
Formula: C8H7IO2
SMILES:   Ic1cc2OCCOc2cc1
InChI:   InChI=1/C8H7IO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.046 g/mol  logS: -2.626  SlogP: 2.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466582  Sterimol/B1: 2.81359  Sterimol/B2: 2.95613  Sterimol/B3: 3.18627
  Sterimol/B4: 4.69027  Sterimol/L: 11.4386 
 
 Surface and Volume Properties
  Accessible surface: 354.541  Positive charged surface: 184.011  Negative charged surface: 170.53  Volume: 164.25
  Hydrophobic surface: 334.421  Hydrophilic surface: 20.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.