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ACDBLOCKS-ZINC02582710

 MMsINC code: MMs00001141
Type: Neutral
Formula: C9H6BrNO2
SMILES:   Brc1cc2[nH]c(cc2cc1)C(O)=O
InChI:   InChI=1/C9H6BrNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)

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Potential Energy
Epot(MMFF94)=12.9093 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: 1.15651e-07  Sterimol/B1: 2.16501  Sterimol/B2: 2.16699  Sterimol/B3: 2.56436
  Sterimol/B4: 5.3494  Sterimol/L: 12.7125 
 
 Surface and Volume Properties
  Accessible surface: 378.786  Positive charged surface: 149.5  Negative charged surface: 223.176  Volume: 177.5
  Hydrophobic surface: 250.307  Hydrophilic surface: 128.479
 
 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


MMs00001142
ACDBLOCKS-ZINC02582710