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PUBCHEM-ZINC05829089

 MMsINC code: MMs03404349
Type: Ionized
Formula: C5H12Br2N+
SMILES:   BrC(CCCBr)C[NH3+]
InChI:   InChI=1/C5H11Br2N/c6-3-1-2-5(7)4-8/h5H,1-4,8H2/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.966 g/mol  logS: -1.84811  SlogP: 1.5868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0905518  Sterimol/B1: 2.52612  Sterimol/B2: 3.33749  Sterimol/B3: 3.46018
  Sterimol/B4: 3.68604  Sterimol/L: 12.1146 
 
 Surface and Volume Properties
  Accessible surface: 372.533  Positive charged surface: 201.044  Negative charged surface: 171.489  Volume: 169.5
  Hydrophobic surface: 134.905  Hydrophilic surface: 237.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03404348
PUBCHEM-ZINC05829089