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PUBCHEM-ZINC05161675

 MMsINC code: MMs03217127
Type: Ionized
Formula: C7H5BrNO3-
SMILES:   Brc1ccc(C(=O)[O-])c(N)c1O
InChI:   InChI=1/C7H6BrNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.025 g/mol  logS: -2.06405  SlogP: 0.1004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00283692  Sterimol/B1: 2.12909  Sterimol/B2: 2.20291  Sterimol/B3: 2.52209
  Sterimol/B4: 5.77108  Sterimol/L: 10.8875 
 
 Surface and Volume Properties
  Accessible surface: 338.006  Positive charged surface: 127.973  Negative charged surface: 210.033  Volume: 157.875
  Hydrophobic surface: 181.081  Hydrophilic surface: 156.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03217126
PUBCHEM-ZINC05161675