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NCID-ZINC01565005

 MMsINC code: MMs02226620
Type: Neutral
Formula: C10H4Br5NO
SMILES:   Brc1c([nH]c(Br)c1Br)-c1cc(Br)cc(Br)c1O
InChI:   InChI=1/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H

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Potential Energy
Epot(MMFF94)=39.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.668 g/mol  logS: -7.62454  SlogP: 6.1998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10271  Sterimol/B1: 3.70284  Sterimol/B2: 3.76276  Sterimol/B3: 3.8731
  Sterimol/B4: 5.92849  Sterimol/L: 12.6555 
 
 Surface and Volume Properties
  Accessible surface: 525.974  Positive charged surface: 76.7064  Negative charged surface: 449.268  Volume: 292.125
  Hydrophobic surface: 482.371  Hydrophilic surface: 43.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.