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ACDBLOCKS-ZINC02582709

 MMsINC code: MMs00001139
Type: Neutral
Formula: C9H6BrNO2
SMILES:   Brc1c2cc([nH]c2ccc1)C(O)=O
InChI:   InChI=1/C9H6BrNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)

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Potential Energy
Epot(MMFF94)=15.4241 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: 1.6289e-07  Sterimol/B1: 2.16578  Sterimol/B2: 2.16622  Sterimol/B3: 3.15924
  Sterimol/B4: 6.22636  Sterimol/L: 11.5224 
 
 Surface and Volume Properties
  Accessible surface: 374.96  Positive charged surface: 149.461  Negative charged surface: 219.964  Volume: 175.25
  Hydrophobic surface: 246.464  Hydrophilic surface: 128.496
 
 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


MMs00001140
ACDBLOCKS-ZINC02582709