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OAKWOOD-ZINC02507126

 MMsINC code: MMs02543831
Type: Neutral
Formula: C8H7BrO3
SMILES:   BrCC(=O)c1cc(O)cc(O)c1
InChI:   InChI=1/C8H7BrO3/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3,10-11H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.045 g/mol  logS: -2.05942  SlogP: 1.6754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0262572  Sterimol/B1: 2.097  Sterimol/B2: 2.52951  Sterimol/B3: 2.64851
  Sterimol/B4: 5.7845  Sterimol/L: 11.6064 
 
 Surface and Volume Properties
  Accessible surface: 370.067  Positive charged surface: 169.524  Negative charged surface: 200.542  Volume: 167.375
  Hydrophobic surface: 143.214  Hydrophilic surface: 226.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.