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IBS-ZINC00402742

 MMsINC code: MMs01735713
Type: Neutral
Formula: C9H6BrNO2
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.056 g/mol  logS: -2.88749  SlogP: 2.6286  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.14226e-07  Sterimol/B1: 2.16489  Sterimol/B2: 2.16711  Sterimol/B3: 3.15237
  Sterimol/B4: 4.74322  Sterimol/L: 12.9482 
 
 Surface and Volume Properties
  Accessible surface: 379.481  Positive charged surface: 149.544  Negative charged surface: 224.126  Volume: 174
  Hydrophobic surface: 251.341  Hydrophilic surface: 128.14
 
 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


MMs01735714
IBS-ZINC00402742