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CHEMBRIDGE-ZINC04228135

 MMsINC code: MMs00766475
Type: Ionized
Formula: C11H8BrO3-
SMILES:   Brc1oc2c(ccc(c2)C)c1CC(=O)[O-]
InChI:   InChI=1/C11H9BrO3/c1-6-2-3-7-8(5-10(13)14)11(12)15-9(7)4-6/h2-4H,5H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.086 g/mol  logS: -4.9971  SlogP: 1.79609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503626  Sterimol/B1: 2.90619  Sterimol/B2: 3.29657  Sterimol/B3: 4.01633
  Sterimol/B4: 5.3161  Sterimol/L: 11.7049 
 
 Surface and Volume Properties
  Accessible surface: 414.803  Positive charged surface: 166.558  Negative charged surface: 243.916  Volume: 206.5
  Hydrophobic surface: 326.329  Hydrophilic surface: 88.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00766474
CHEMBRIDGE-ZINC04228135