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NCID-ZINC01717183

 MMsINC code: MMs02342680
Type: Neutral
Formula: C8H12Br3NO
SMILES:   BrC(Br)(Br)C(=O)NC1CCCCC1
InChI:   InChI=1/C8H12Br3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h6H,1-5H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.902 g/mol  logS: -4.62676  SlogP: 3.6937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124704  Sterimol/B1: 3.47557  Sterimol/B2: 3.58184  Sterimol/B3: 3.83461
  Sterimol/B4: 4.25466  Sterimol/L: 12.5953 
 
 Surface and Volume Properties
  Accessible surface: 445.869  Positive charged surface: 177.207  Negative charged surface: 268.662  Volume: 235.75
  Hydrophobic surface: 206.079  Hydrophilic surface: 239.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.