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ACROSORGANICS-ZINC06731799

 MMsINC code: MMs00019155
Type: Neutral
Formula: C10H12Br2O
SMILES:   Brc1ccc(OCCCCBr)cc1
InChI:   InChI=1/C10H12Br2O/c11-7-1-2-8-13-10-5-3-9(12)4-6-10/h3-6H,1-2,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.013 g/mol  logS: -4.02272  SlogP: 4.003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0228327  Sterimol/B1: 2.3745  Sterimol/B2: 2.37728  Sterimol/B3: 2.54409
  Sterimol/B4: 5.25956  Sterimol/L: 16.3004 
 
 Surface and Volume Properties
  Accessible surface: 467.906  Positive charged surface: 203.511  Negative charged surface: 264.396  Volume: 224.375
  Hydrophobic surface: 366.179  Hydrophilic surface: 101.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.