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NCID-ZINC01609435

 MMsINC code: MMs02260618
Type: Neutral
Formula: C6H5BrO3
SMILES:   Brc1c(O)cc(O)cc1O
InChI:   InChI=1/C6H5BrO3/c7-6-4(9)1-3(8)2-5(6)10/h1-2,8-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.007 g/mol  logS: -1.38942  SlogP: 1.5659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332397  Sterimol/B1: 2.27345  Sterimol/B2: 2.38503  Sterimol/B3: 2.78111
  Sterimol/B4: 5.48719  Sterimol/L: 9.93803 
 
 Surface and Volume Properties
  Accessible surface: 323.129  Positive charged surface: 152.008  Negative charged surface: 171.121  Volume: 138.125
  Hydrophobic surface: 183.827  Hydrophilic surface: 139.302
 
 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.