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PUBCHEM-ZINC06224794

 MMsINC code: MMs03619826
Type: Ionized
Formula: C9H4BrO2-
SMILES:   BrC#Cc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C9H5BrO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.033 g/mol  logS: -3.66602  SlogP: 0.754008  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.77616e-08  Sterimol/B1: 2.16555  Sterimol/B2: 2.16645  Sterimol/B3: 2.54125
  Sterimol/B4: 6.39607  Sterimol/L: 12.9499 
 
 Surface and Volume Properties
  Accessible surface: 379.707  Positive charged surface: 120.234  Negative charged surface: 259.474  Volume: 171.375
  Hydrophobic surface: 291.657  Hydrophilic surface: 88.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03619825
PUBCHEM-ZINC06224794