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OAKWOOD-ZINC04290769

 MMsINC code: MMs02551395
Type: Neutral
Formula: C7H5BrO2
SMILES:   Brc1cc(O)c(cc1)C=O
InChI:   InChI=1/C7H5BrO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7205 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: 0.0107207  Sterimol/B1: 2.12255  Sterimol/B2: 2.27252  Sterimol/B3: 2.7079
  Sterimol/B4: 5.01477  Sterimol/L: 10.416 
 
 Surface and Volume Properties
  Accessible surface: 327.587  Positive charged surface: 139.081  Negative charged surface: 188.506  Volume: 143.75
  Hydrophobic surface: 222.397  Hydrophilic surface: 105.19
 
 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.