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ACROSORGANICS-ZINC00152502

 MMsINC code: MMs00004626
Type: Neutral
Formula: C7H6BrNO2
SMILES:   Brc1cc(C(O)=O)c(N)cc1
InChI:   InChI=1/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.034 g/mol  logS: -2.16555  SlogP: 1.7295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000714107  Sterimol/B1: 2.14607  Sterimol/B2: 2.18593  Sterimol/B3: 4.25853
  Sterimol/B4: 4.94873  Sterimol/L: 9.78202 
 
 Surface and Volume Properties
  Accessible surface: 341.144  Positive charged surface: 153.362  Negative charged surface: 187.782  Volume: 152.75
  Hydrophobic surface: 204.212  Hydrophilic surface: 136.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00004627
ACROSORGANICS-ZINC00152502