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PUBCHEM-ZINC05117231

MMsINC code: MMs03204823

Type: Ionized
Formula: C16H10BrO4-
SMILES:   Brc1ccc(cc1)-c1ccc(cc1)C(=O)CC(=O)C(=O)[O-]
InChI:   InChI=1/C16H11BrO4/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(18)9-15(19)16(20)21/h1-8H,9H2,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.156 g/mol  logS: -5.67612  SlogP: 2.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327632  Sterimol/B1: 2.54719  Sterimol/B2: 2.56885  Sterimol/B3: 3.57931
  Sterimol/B4: 5.04464  Sterimol/L: 18.992 
 
 Surface and Volume Properties
  Accessible surface: 533.644  Positive charged surface: 197.695  Negative charged surface: 331.45  Volume: 277
  Hydrophobic surface: 367.913  Hydrophilic surface: 165.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03204818
PUBCHEM-ZINC05117231