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ACROSORGANICS-ZINC03201434

 MMsINC code: MMs00015003
Type: Neutral
Formula: C9H6BrNO2
SMILES:   Brc1c2c([nH]c1C(O)=O)cccc2
InChI:   InChI=1/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6631 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: 1.43338e-07  Sterimol/B1: 2.16547  Sterimol/B2: 2.16653  Sterimol/B3: 4.5828
  Sterimol/B4: 4.59566  Sterimol/L: 11.4533 
 
 Surface and Volume Properties
  Accessible surface: 368.467  Positive charged surface: 155.519  Negative charged surface: 207.663  Volume: 173.875
  Hydrophobic surface: 250.805  Hydrophilic surface: 117.662
 
 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


MMs00015004
ACROSORGANICS-ZINC03201434