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PUBCHEM-ZINC02510699

 MMsINC code: MMs02890992
Type: Neutral
Formula: C7H8INO2
SMILES:   Ic1cnccc1OCCO
InChI:   InChI=1/C7H8INO2/c8-6-5-9-2-1-7(6)11-4-3-10/h1-2,5,10H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.05 g/mol  logS: -0.9661  SlogP: 1.0573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406048  Sterimol/B1: 2.65107  Sterimol/B2: 2.66194  Sterimol/B3: 2.7619
  Sterimol/B4: 6.69748  Sterimol/L: 10.7178 
 
 Surface and Volume Properties
  Accessible surface: 370.119  Positive charged surface: 231.017  Negative charged surface: 139.102  Volume: 166.875
  Hydrophobic surface: 303.137  Hydrophilic surface: 66.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.