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NCID-ZINC01716222

 MMsINC code: MMs02341897
Type: Neutral
Formula: C6H5BrO4
SMILES:   BrC=1OC(=CC(=O)C=1O)CO
InChI:   InChI=1/C6H5BrO4/c7-6-5(10)4(9)1-3(2-8)11-6/h1,8,10H,2H2

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Potential Energy
Epot(MMFF94)=31.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.006 g/mol  logS: -2.17557  SlogP: 0.6928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0391381  Sterimol/B1: 2.62033  Sterimol/B2: 2.68953  Sterimol/B3: 2.9469
  Sterimol/B4: 6.03861  Sterimol/L: 10.1408 
 
 Surface and Volume Properties
  Accessible surface: 341.206  Positive charged surface: 144.505  Negative charged surface: 196.702  Volume: 143.75
  Hydrophobic surface: 190.629  Hydrophilic surface: 150.577
 
 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.