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ALFAAESAR-ZINC00152810

 MMsINC code: MMs00019890
Type: Ionized
Formula: C8H7BrNO2-
SMILES:   Brc1cc(cc(C(=O)[O-])c1N)C
InChI:   InChI=1/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.053 g/mol  logS: -2.89992  SlogP: 0.70322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169422  Sterimol/B1: 2.16459  Sterimol/B2: 2.52025  Sterimol/B3: 4.60612
  Sterimol/B4: 5.90508  Sterimol/L: 9.89666 
 
 Surface and Volume Properties
  Accessible surface: 361.003  Positive charged surface: 146.545  Negative charged surface: 214.458  Volume: 170
  Hydrophobic surface: 239.834  Hydrophilic surface: 121.169
 
 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:


MMs00019889
ALFAAESAR-ZINC00152810