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PUBCHEM-ZINC05820470

 MMsINC code: MMs03399444
Type: Neutral
Formula: C16H30Br2O2
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)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=15.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.222 g/mol  logS: -6.39619  SlogP: 7.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147638  Sterimol/B1: 3.49207  Sterimol/B2: 3.61062  Sterimol/B3: 3.65476
  Sterimol/B4: 4.26632  Sterimol/L: 24.3797 
 
 Surface and Volume Properties
  Accessible surface: 675.863  Positive charged surface: 427.321  Negative charged surface: 248.542  Volume: 355.375
  Hydrophobic surface: 415.785  Hydrophilic surface: 260.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03399445
PUBCHEM-ZINC05820470