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NCID-ZINC01689051

 MMsINC code: MMs02321629
Type: Ionized
Formula: C14H26BrO2-
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)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=13.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.264 g/mol  logS: -6.62154  SlogP: 4.2307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194387  Sterimol/B1: 2.70937  Sterimol/B2: 3.25436  Sterimol/B3: 3.69774
  Sterimol/B4: 3.8619  Sterimol/L: 21.5274 
 
 Surface and Volume Properties
  Accessible surface: 597.255  Positive charged surface: 396.715  Negative charged surface: 200.541  Volume: 293.75
  Hydrophobic surface: 413.52  Hydrophilic surface: 183.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02321628
NCID-ZINC01689051