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PUBCHEM-ZINC04203227

 MMsINC code: MMs03099524
Type: Ionized
Formula: C8H7BrNO2-
SMILES:   Brc1ccc(cc1N)CC(=O)[O-]
InChI:   InChI=1/C8H8BrNO2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4,10H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.053 g/mol  logS: -2.48747  SlogP: 0.32367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767604  Sterimol/B1: 2.49569  Sterimol/B2: 2.88872  Sterimol/B3: 3.29223
  Sterimol/B4: 5.28249  Sterimol/L: 11.1431 
 
 Surface and Volume Properties
  Accessible surface: 364.709  Positive charged surface: 151.384  Negative charged surface: 213.325  Volume: 170.75
  Hydrophobic surface: 225.955  Hydrophilic surface: 138.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03099523
PUBCHEM-ZINC04203227