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ACROSORGANICS-ZINC00151784

 MMsINC code: MMs00004549
Type: Neutral
Formula: C7H5BrO2
SMILES:   Brc1cc(C=O)c(O)cc1
InChI:   InChI=1/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.019 g/mol  logS: -2.11943  SlogP: 1.9672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114285  Sterimol/B1: 2.19185  Sterimol/B2: 2.33869  Sterimol/B3: 3.40726
  Sterimol/B4: 4.69388  Sterimol/L: 9.73448 
 
 Surface and Volume Properties
  Accessible surface: 327.346  Positive charged surface: 138.82  Negative charged surface: 188.526  Volume: 145.375
  Hydrophobic surface: 222.148  Hydrophilic surface: 105.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.