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CHEMBLOCK-ZINC00070795

 MMsINC code: MMs00493765
Type: Neutral
Formula: C8H9BrNO2+
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/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.069 g/mol  logS: -1.08573  SlogP: 1.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777015  Sterimol/B1: 3.14093  Sterimol/B2: 3.37058  Sterimol/B3: 3.60823
  Sterimol/B4: 4.097  Sterimol/L: 11.9745 
 
 Surface and Volume Properties
  Accessible surface: 371.614  Positive charged surface: 195.063  Negative charged surface: 176.551  Volume: 176.5
  Hydrophobic surface: 183.379  Hydrophilic surface: 188.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00493766
CHEMBLOCK-ZINC00070795