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NCID-ZINC01656880

 MMsINC code: MMs02295140
Type: Neutral
Formula: C12H14Br3NO3
SMILES:   Brc1cc(cc(Br)c1N)C(OCC(CO)(CBr)C)=O
InChI:   InChI=1/C12H14Br3NO3/c1-12(4-13,5-17)6-19-11(18)7-2-8(14)10(16)9(15)3-7/h2-3,17H,4-6,16H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.96 g/mol  logS: -4.83736  SlogP: 3.3441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571564  Sterimol/B1: 2.39456  Sterimol/B2: 4.24511  Sterimol/B3: 5.36433
  Sterimol/B4: 6.23083  Sterimol/L: 15.445 
 
 Surface and Volume Properties
  Accessible surface: 552.306  Positive charged surface: 220.854  Negative charged surface: 331.452  Volume: 301.25
  Hydrophobic surface: 344.741  Hydrophilic surface: 207.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.