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CHEMDIV-ZINC00240868

 MMsINC code: MMs00845271
Type: Neutral
Formula: C11H6Br2O3
SMILES:   Brc1cc(OC(=O)c2oc(Br)cc2)ccc1
InChI:   InChI=1/C11H6Br2O3/c12-7-2-1-3-8(6-7)15-11(14)9-4-5-10(13)16-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.974 g/mol  logS: -5.74255  SlogP: 4.0238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059314  Sterimol/B1: 2.45831  Sterimol/B2: 3.53802  Sterimol/B3: 3.75459
  Sterimol/B4: 5.78574  Sterimol/L: 14.5088 
 
 Surface and Volume Properties
  Accessible surface: 475.1  Positive charged surface: 145.317  Negative charged surface: 329.782  Volume: 230
  Hydrophobic surface: 427.828  Hydrophilic surface: 47.272
 
 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.