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NCID-ZINC01662185

 MMsINC code: MMs02299035
Type: Neutral
Formula: C13H25BrO2
SMILES:   BrC(CCCCCCCCC(OCC)=O)C
InChI:   InChI=1/C13H25BrO2/c1-3-16-13(15)11-9-7-5-4-6-8-10-12(2)14/h12H,3-11H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=9.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.245 g/mol  logS: -4.29477  SlogP: 4.8736  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185233  Sterimol/B1: 2.49862  Sterimol/B2: 3.47056  Sterimol/B3: 3.55921
  Sterimol/B4: 3.65874  Sterimol/L: 20.8488 
 
 Surface and Volume Properties
  Accessible surface: 572.304  Positive charged surface: 393.928  Negative charged surface: 178.376  Volume: 279.75
  Hydrophobic surface: 410.729  Hydrophilic surface: 161.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.