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ALFAAESAR-ZINC00158195

MMsINC code: MMs00020365

Type: Neutral
Formula: C7H7BrO2
SMILES:   Brc1cc(OC)c(O)cc1
InChI:   InChI=1/C7H7BrO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.035 g/mol  logS: -2.1637  SlogP: 2.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303217  Sterimol/B1: 2.33121  Sterimol/B2: 2.41397  Sterimol/B3: 4.38311
  Sterimol/B4: 5.5164  Sterimol/L: 9.81775 
 
 Surface and Volume Properties
  Accessible surface: 343.712  Positive charged surface: 181.891  Negative charged surface: 161.82  Volume: 151
  Hydrophobic surface: 286.021  Hydrophilic surface: 57.691
 
 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.