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PUBCHEM-ZINC05500926

 MMsINC code: MMs03288474
Type: Ionized
Formula: C16H19Br2O2-
SMILES:   Br\C(=C/CCCC\C=C/C#CCCCC(=O)[O-])\C=C\Br
InChI:   InChI=1/C16H20Br2O2/c17-14-13-15(18)11-9-7-5-3-1-2-4-6-8-10-12-16(19)20/h1-2,11,13-14H,3,5,7-10,12H2,(H,19,20)/p-1/b2-1-,14-13+,15-11-

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Potential Energy
Epot(MMFF94)=14.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.134 g/mol  logS: -6.32558  SlogP: 4.43181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306295  Sterimol/B1: 3.51648  Sterimol/B2: 3.52748  Sterimol/B3: 3.70204
  Sterimol/B4: 8.17823  Sterimol/L: 19.7989 
 
 Surface and Volume Properties
  Accessible surface: 662.139  Positive charged surface: 309.486  Negative charged surface: 352.653  Volume: 333.25
  Hydrophobic surface: 532.223  Hydrophilic surface: 129.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs03288473
PUBCHEM-ZINC05500926