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PUBCHEM-ZINC02566009

 MMsINC code: MMs02901954
Type: Ionized
Formula: C9H8BrO2-
SMILES:   BrCCc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.065 g/mol  logS: -2.74329  SlogP: 0.98747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645426  Sterimol/B1: 2.40307  Sterimol/B2: 2.4368  Sterimol/B3: 3.09127
  Sterimol/B4: 4.84828  Sterimol/L: 13.0103 
 
 Surface and Volume Properties
  Accessible surface: 379.684  Positive charged surface: 148.26  Negative charged surface: 231.423  Volume: 177.25
  Hydrophobic surface: 197.993  Hydrophilic surface: 181.691
 
 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:


MMs02901953
PUBCHEM-ZINC02566009