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NCID-ZINC01688073

 MMsINC code: MMs02320680
Type: Neutral
Formula: C8H8BrNO2
SMILES:   Brc1ccc(cc1N)C(OC)=O
InChI:   InChI=1/C8H8BrNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.061 g/mol  logS: -2.57788  SlogP: 1.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102109  Sterimol/B1: 2.37436  Sterimol/B2: 2.37563  Sterimol/B3: 3.59157
  Sterimol/B4: 4.41925  Sterimol/L: 12.5493 
 
 Surface and Volume Properties
  Accessible surface: 379.987  Positive charged surface: 208.51  Negative charged surface: 171.477  Volume: 174.25
  Hydrophobic surface: 288.587  Hydrophilic surface: 91.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.