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PUBCHEM-ZINC05309714

 MMsINC code: MMs03236735
Type: Neutral
Formula: C14H28Br2O
SMILES:   BrC(C(Br)CCCC)CCCCCCCCO
InChI:   InChI=1/C14H28Br2O/c1-2-3-10-13(15)14(16)11-8-6-4-5-7-9-12-17/h13-14,17H,2-12H2,1H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.185 g/mol  logS: -5.48722  SlogP: 6.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201271  Sterimol/B1: 2.417  Sterimol/B2: 3.38251  Sterimol/B3: 4.08632
  Sterimol/B4: 4.18361  Sterimol/L: 21.8983 
 
 Surface and Volume Properties
  Accessible surface: 606.98  Positive charged surface: 403.297  Negative charged surface: 203.683  Volume: 319
  Hydrophobic surface: 404.921  Hydrophilic surface: 202.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.