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CHEMBLOCK-ZINC00070795

 MMsINC code: MMs00493766
Type: Ionized
Formula: C8H8BrNO2
SMILES:   BrC(C[n+]1ccccc1)C(=O)[O-]
InChI:   InChI=1/C8H8BrNO2/c9-7(8(11)12)6-10-4-2-1-3-5-10/h1-5,7H,6H2/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.061 g/mol  logS: -1.34618  SlogP: 0.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979236  Sterimol/B1: 3.13996  Sterimol/B2: 3.60725  Sterimol/B3: 3.71238
  Sterimol/B4: 3.87597  Sterimol/L: 11.4385 
 
 Surface and Volume Properties
  Accessible surface: 364.296  Positive charged surface: 170.352  Negative charged surface: 193.944  Volume: 174.25
  Hydrophobic surface: 182.406  Hydrophilic surface: 181.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00493765
CHEMBLOCK-ZINC00070795