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PUBCHEM-ZINC02013301

 MMsINC code: MMs02850507
Type: Ionized
Formula: C7H3BrClO2-
SMILES:   Brc1cc(cc(Cl)c1)C(=O)[O-]
InChI:   InChI=1/C7H4BrClO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.456 g/mol  logS: -3.43941  SlogP: 1.466  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.57089e-08  Sterimol/B1: 2.16556  Sterimol/B2: 2.16644  Sterimol/B3: 3.59761
  Sterimol/B4: 6.14095  Sterimol/L: 9.32014 
 
 Surface and Volume Properties
  Accessible surface: 346.327  Positive charged surface: 70.7674  Negative charged surface: 275.559  Volume: 157.125
  Hydrophobic surface: 257.92  Hydrophilic surface: 88.407
 
 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:


MMs02850506
PUBCHEM-ZINC02013301