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IBS-ZINC00402742

MMsINC code: MMs01735714

Type: Ionized
Formula: C9H5BrNO2-
SMILES:   Brc1cc2cc([nH]c2cc1)C(=O)[O-]
InChI:   InChI=1/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=13.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.048 g/mol  logS: -3.14794  SlogP: 1.2939  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.21869e-08  Sterimol/B1: 2.16484  Sterimol/B2: 2.16715  Sterimol/B3: 3.21154
  Sterimol/B4: 4.75563  Sterimol/L: 12.3183 
 
 Surface and Volume Properties
  Accessible surface: 370.373  Positive charged surface: 120.71  Negative charged surface: 244.127  Volume: 172.125
  Hydrophobic surface: 252.598  Hydrophilic surface: 117.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01735713
IBS-ZINC00402742