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PUBCHEM-ZINC02566077

 MMsINC code: MMs02901968
Type: Neutral
Formula: C7H6Br2O3
SMILES:   Brc1c(O)c(O)cc(CO)c1Br
InChI:   InChI=1/C7H6Br2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1,10-12H,2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.93 g/mol  logS: -2.61278  SlogP: 2.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334665  Sterimol/B1: 2.31301  Sterimol/B2: 2.44185  Sterimol/B3: 2.995
  Sterimol/B4: 6.20873  Sterimol/L: 10.187 
 
 Surface and Volume Properties
  Accessible surface: 374.613  Positive charged surface: 165.088  Negative charged surface: 209.525  Volume: 179.375
  Hydrophobic surface: 230.607  Hydrophilic surface: 144.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.