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PUBCHEM-ZINC02771522

 MMsINC code: MMs02921571
Type: Neutral
Formula: C11H17Br2NO
SMILES:   BrC1(Br)CC1(C(=O)N1CCC(CC1)C)C
InChI:   InChI=1/C11H17Br2NO/c1-8-3-5-14(6-4-8)9(15)10(2)7-11(10,12)13/h8H,3-7H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=29.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.071 g/mol  logS: -3.47837  SlogP: 3.5609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151328  Sterimol/B1: 2.59246  Sterimol/B2: 3.55406  Sterimol/B3: 3.68521
  Sterimol/B4: 5.32666  Sterimol/L: 13.6106 
 
 Surface and Volume Properties
  Accessible surface: 457.522  Positive charged surface: 235.412  Negative charged surface: 222.11  Volume: 255.25
  Hydrophobic surface: 408.821  Hydrophilic surface: 48.701
 
 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.