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ENAMINE-ZINC00084162

 MMsINC code: MMs01223403
Type: Neutral
Formula: C8H7BrO3
SMILES:   Brc1cc(OCC(O)=O)ccc1
InChI:   InChI=1/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.045 g/mol  logS: -2.52149  SlogP: 1.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113831  Sterimol/B1: 2.3731  Sterimol/B2: 2.37701  Sterimol/B3: 2.87376
  Sterimol/B4: 6.30789  Sterimol/L: 12.1108 
 
 Surface and Volume Properties
  Accessible surface: 380.882  Positive charged surface: 163.451  Negative charged surface: 217.431  Volume: 169.625
  Hydrophobic surface: 269.574  Hydrophilic surface: 111.308
 
 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


MMs01223404
ENAMINE-ZINC00084162