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ALFAAESAR-ZINC00152810

 MMsINC code: MMs00019889
Type: Neutral
Formula: C8H8BrNO2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.061 g/mol  logS: -2.63947  SlogP: 2.03792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016794  Sterimol/B1: 2.1348  Sterimol/B2: 2.51128  Sterimol/B3: 3.81923
  Sterimol/B4: 6.53369  Sterimol/L: 9.97032 
 
 Surface and Volume Properties
  Accessible surface: 362.815  Positive charged surface: 175.626  Negative charged surface: 187.189  Volume: 170.75
  Hydrophobic surface: 237.324  Hydrophilic surface: 125.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00019890
ALFAAESAR-ZINC00152810