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NCID-ZINC01685186

 MMsINC code: MMs02318395
Type: Ionized
Formula: C9H6BrO3-
SMILES:   BrCC(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C9H7BrO3/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.048 g/mol  logS: -3.01317  SlogP: 0.6277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0860979  Sterimol/B1: 2.71778  Sterimol/B2: 2.91771  Sterimol/B3: 3.18306
  Sterimol/B4: 6.29532  Sterimol/L: 11.645 
 
 Surface and Volume Properties
  Accessible surface: 371.679  Positive charged surface: 129.421  Negative charged surface: 242.258  Volume: 177
  Hydrophobic surface: 184.466  Hydrophilic surface: 187.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs02318394
NCID-ZINC01685186