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KEYORGANICS-ZINC04050446

 MMsINC code: MMs02118805
Type: Neutral
Formula: C8H8BrNO2
SMILES:   Brc1cc(cc(C)c1N)C(O)=O
InChI:   InChI=1/C8H8BrNO2/c1-4-2-5(8(11)12)3-6(9)7(4)10/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)=41.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.061 g/mol  logS: -2.32602  SlogP: 2.03792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143795  Sterimol/B1: 2.16204  Sterimol/B2: 2.38916  Sterimol/B3: 2.5121
  Sterimol/B4: 7.31723  Sterimol/L: 10.5993 
 
 Surface and Volume Properties
  Accessible surface: 366.198  Positive charged surface: 173.822  Negative charged surface: 192.376  Volume: 171.375
  Hydrophobic surface: 229.603  Hydrophilic surface: 136.595
 
 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


MMs02118806
KEYORGANICS-ZINC04050446