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NCID-ZINC01569857

 MMsINC code: MMs02230381
Type: Ionized
Formula: C9H6BrO4-
SMILES:   BrCC(=O)c1cc(C(=O)[O-])c(O)cc1
InChI:   InChI=1/C9H7BrO4/c10-4-8(12)5-1-2-7(11)6(3-5)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.047 g/mol  logS: -2.65122  SlogP: 0.3333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134295  Sterimol/B1: 2.25725  Sterimol/B2: 2.51321  Sterimol/B3: 3.12174
  Sterimol/B4: 5.58564  Sterimol/L: 12.9065 
 
 Surface and Volume Properties
  Accessible surface: 383.244  Positive charged surface: 134.632  Negative charged surface: 248.612  Volume: 183.125
  Hydrophobic surface: 142.391  Hydrophilic surface: 240.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02230380
NCID-ZINC01569857