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CHEMBLOCK-ZINC00037695

 MMsINC code: MMs00487889
Type: Neutral
Formula: C8H8BrNO2
SMILES:   Brc1c(C(O)=O)c(N)ccc1C
InChI:   InChI=1/C8H8BrNO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,10H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5445 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: 0.0486016  Sterimol/B1: 2.65481  Sterimol/B2: 3.08054  Sterimol/B3: 4.30032
  Sterimol/B4: 5.04611  Sterimol/L: 9.77635 
 
 Surface and Volume Properties
  Accessible surface: 364.057  Positive charged surface: 173.429  Negative charged surface: 190.628  Volume: 170.75
  Hydrophobic surface: 230.821  Hydrophilic surface: 133.236
 
 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


MMs00487890
CHEMBLOCK-ZINC00037695