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NCID-ZINC01699078

 MMsINC code: MMs02329281
Type: Neutral
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9097 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: 0.0905944  Sterimol/B1: 2.52663  Sterimol/B2: 3.33681  Sterimol/B3: 3.4602
  Sterimol/B4: 3.68599  Sterimol/L: 12.1145 
 
 Surface and Volume Properties
  Accessible surface: 368.012  Positive charged surface: 196.556  Negative charged surface: 171.456  Volume: 169.5
  Hydrophobic surface: 132.273  Hydrophilic surface: 235.739
 
 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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Ions/Tautomers related molecules


MMs02329282
NCID-ZINC01699078