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NCID-ZINC01689166

 MMsINC code: MMs02321727
Type: Neutral
Formula: C7H6BrNO3
SMILES:   Brc1cc(C(O)=O)c(O)cc1N
InChI:   InChI=1/C7H6BrNO3/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2,10H,9H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.033 g/mol  logS: -1.8036  SlogP: 1.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619141  Sterimol/B1: 2.23609  Sterimol/B2: 2.28423  Sterimol/B3: 3.75141
  Sterimol/B4: 5.36148  Sterimol/L: 10.4988 
 
 Surface and Volume Properties
  Accessible surface: 349.645  Positive charged surface: 168.291  Negative charged surface: 181.354  Volume: 160.5
  Hydrophobic surface: 168.377  Hydrophilic surface: 181.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02321728
NCID-ZINC01689166