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PUBCHEM-ZINC05828310

 MMsINC code: MMs03403843
Type: Ionized
Formula: C8H19Br2N2O2+
SMILES:   BrCCNCC(O)C(O)C[NH2+]CCBr
InChI:   InChI=1/C8H18Br2N2O2/c9-1-3-11-5-7(13)8(14)6-12-4-2-10/h7-8,11-14H,1-6H2/p+1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.06 g/mol  logS: -0.88201  SlogP: -1.349  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0462356  Sterimol/B1: 2.86024  Sterimol/B2: 3.04046  Sterimol/B3: 3.24097
  Sterimol/B4: 3.39554  Sterimol/L: 18.5763 
 
 Surface and Volume Properties
  Accessible surface: 520.191  Positive charged surface: 303.638  Negative charged surface: 216.553  Volume: 248.875
  Hydrophobic surface: 228.578  Hydrophilic surface: 291.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03403842
PUBCHEM-ZINC05828310