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ALFAAESAR-ZINC02510142

 MMsINC code: MMs00023272
Type: Neutral
Formula: C6H13BrO2
SMILES:   BrCCOCCOCC
InChI:   InChI=1/C6H13BrO2/c1-2-8-5-6-9-4-3-7/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.072 g/mol  logS: -1.29656  SlogP: 1.4344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908005  Sterimol/B1: 2.38248  Sterimol/B2: 2.65702  Sterimol/B3: 4.55418
  Sterimol/B4: 4.85881  Sterimol/L: 11.8378 
 
 Surface and Volume Properties
  Accessible surface: 393.915  Positive charged surface: 273.479  Negative charged surface: 120.436  Volume: 165.375
  Hydrophobic surface: 273.479  Hydrophilic surface: 120.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.