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NCID-ZINC01689051

 MMsINC code: MMs02321628
Type: Neutral
Formula: C14H27BrO2
SMILES:   BrC(CCCCCCCCCCCC)C(O)=O
InChI:   InChI=1/C14H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2-12H2,1H3,(H,16,17)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=7.64237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.272 g/mol  logS: -6.36109  SlogP: 5.5654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194834  Sterimol/B1: 2.58303  Sterimol/B2: 3.26456  Sterimol/B3: 3.62977
  Sterimol/B4: 3.79472  Sterimol/L: 21.6611 
 
 Surface and Volume Properties
  Accessible surface: 592.812  Positive charged surface: 401.698  Negative charged surface: 191.115  Volume: 291.75
  Hydrophobic surface: 399.786  Hydrophilic surface: 193.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02321629
NCID-ZINC01689051