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PUBCHEM-ZINC06505400

 MMsINC code: MMs03774510
Type: Neutral
Formula: C14H16Br2N2O2
SMILES:   Brc1cc(Br)ccc1OCC(=O)NN=C1CCCCC1
InChI:   InChI=1/C14H16Br2N2O2/c15-10-6-7-13(12(16)8-10)20-9-14(19)18-17-11-4-2-1-3-5-11/h6-8H,1-5,9H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=81.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.102 g/mol  logS: -5.15809  SlogP: 4.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022585  Sterimol/B1: 2.55613  Sterimol/B2: 3.07569  Sterimol/B3: 3.13162
  Sterimol/B4: 6.79117  Sterimol/L: 18.1279 
 
 Surface and Volume Properties
  Accessible surface: 583.07  Positive charged surface: 282.868  Negative charged surface: 300.202  Volume: 300.25
  Hydrophobic surface: 517.383  Hydrophilic surface: 65.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.