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PUBCHEM-ZINC02771480

 MMsINC code: MMs02921560
Type: Neutral
Formula: C11H17Br2NO
SMILES:   BrC1(Br)CC1(C(=O)N1CC(CCC1)C)C
InChI:   InChI=1/C11H17Br2NO/c1-8-4-3-5-14(6-8)9(15)10(2)7-11(10,12)13/h8H,3-7H2,1-2H3/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.071 g/mol  logS: -3.16492  SlogP: 3.5609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183298  Sterimol/B1: 2.23893  Sterimol/B2: 3.23685  Sterimol/B3: 4.05252
  Sterimol/B4: 6.58114  Sterimol/L: 12.5345 
 
 Surface and Volume Properties
  Accessible surface: 461.436  Positive charged surface: 232.849  Negative charged surface: 228.587  Volume: 254.375
  Hydrophobic surface: 412.25  Hydrophilic surface: 49.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.