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PUBCHEM-ZINC00638409

 MMsINC code: MMs02717459
Type: Neutral
Formula: C7H5Br2IO
SMILES:   Ic1c(Br)cc(OC)cc1Br
InChI:   InChI=1/C7H5Br2IO/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.828 g/mol  logS: -4.60756  SlogP: 3.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196038  Sterimol/B1: 2.37442  Sterimol/B2: 2.3747  Sterimol/B3: 4.2393
  Sterimol/B4: 5.40008  Sterimol/L: 11.6834 
 
 Surface and Volume Properties
  Accessible surface: 396.086  Positive charged surface: 130.022  Negative charged surface: 266.063  Volume: 199
  Hydrophobic surface: 385.694  Hydrophilic surface: 10.392
 
 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.