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PUBCHEM-ZINC05500926

 MMsINC code: MMs03288473
Type: Neutral
Formula: C16H20Br2O2
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)/b2-1-,14-13+,15-11-

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Potential Energy
Epot(MMFF94)=23.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.142 g/mol  logS: -6.06513  SlogP: 5.76651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355138  Sterimol/B1: 3.29673  Sterimol/B2: 3.75747  Sterimol/B3: 4.09581
  Sterimol/B4: 9.09308  Sterimol/L: 19.1836 
 
 Surface and Volume Properties
  Accessible surface: 662.714  Positive charged surface: 326.379  Negative charged surface: 336.336  Volume: 331.875
  Hydrophobic surface: 530.688  Hydrophilic surface: 132.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03288474
PUBCHEM-ZINC05500926