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PUBCHEM-ZINC05820470

 MMsINC code: MMs03399445
Type: Ionized
Formula: C16H29Br2O2-
SMILES:   BrC(C(Br)CCCCCC)CCCCCCCC(=O)[O-]
InChI:   InChI=1/C16H30Br2O2/c1-2-3-4-8-11-14(17)15(18)12-9-6-5-7-10-13-16(19)20/h14-15H,2-13H2,1H3,(H,19,20)/p-1/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=15.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.214 g/mol  logS: -6.65664  SlogP: 5.8042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156833  Sterimol/B1: 3.47264  Sterimol/B2: 3.64109  Sterimol/B3: 3.89584
  Sterimol/B4: 4.15703  Sterimol/L: 24.3051 
 
 Surface and Volume Properties
  Accessible surface: 682.583  Positive charged surface: 414.513  Negative charged surface: 268.07  Volume: 356
  Hydrophobic surface: 422.811  Hydrophilic surface: 259.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03399444
PUBCHEM-ZINC05820470