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PUBCHEM-ZINC05820580

 MMsINC code: MMs03399545
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-/m1/s1

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Potential Energy
Epot(MMFF94)=13.9686 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: 0.025114  Sterimol/B1: 2.48719  Sterimol/B2: 3.68971  Sterimol/B3: 3.92854
  Sterimol/B4: 5.83165  Sterimol/L: 23.8522 
 
 Surface and Volume Properties
  Accessible surface: 677.04  Positive charged surface: 416.4  Negative charged surface: 260.64  Volume: 356.25
  Hydrophobic surface: 427.204  Hydrophilic surface: 249.836
 
 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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MMs03399544
PUBCHEM-ZINC05820580