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PUBCHEM-ZINC00562706

 MMsINC code: MMs02704043
Type: Neutral
Formula: C5H2BrIO2
SMILES:   Ic1oc(cc1Br)C=O
InChI:   InChI=1/C5H2BrIO2/c6-4-1-3(2-8)9-5(4)7/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.877 g/mol  logS: -3.53573  SlogP: 2.4592  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.18849e-07  Sterimol/B1: 2.35633  Sterimol/B2: 2.35967  Sterimol/B3: 2.88247
  Sterimol/B4: 5.33347  Sterimol/L: 9.89194 
 
 Surface and Volume Properties
  Accessible surface: 335.539  Positive charged surface: 90.4308  Negative charged surface: 245.108  Volume: 149.5
  Hydrophobic surface: 256.676  Hydrophilic surface: 78.863
 
 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.