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PUBCHEM-ZINC01260167

MMsINC code: MMs02792541

Type: Neutral
Formula: C13H11BrO
SMILES:   Brc1ccc(cc1)-c1ccccc1CO
InChI:   InChI=1/C13H11BrO/c14-12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-15/h1-8,15H,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.134 g/mol  logS: -4.67267  SlogP: 3.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792814  Sterimol/B1: 2.79622  Sterimol/B2: 2.9322  Sterimol/B3: 3.54886
  Sterimol/B4: 5.91918  Sterimol/L: 13.5815 
 
 Surface and Volume Properties
  Accessible surface: 438.1  Positive charged surface: 199.207  Negative charged surface: 234.709  Volume: 221.375
  Hydrophobic surface: 383.855  Hydrophilic surface: 54.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.