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NCID-ZINC00388215

 MMsINC code: MMs02214611
Type: Neutral
Formula: C6H3Br3
SMILES:   Brc1cc(Br)ccc1Br
InChI:   InChI=1/C6H3Br3/c7-4-1-2-5(8)6(9)3-4/h1-3H

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Potential Energy
Epot(MMFF94)=20.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.802 g/mol  logS: -4.65605  SlogP: 3.9741  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.94245e-07  Sterimol/B1: 2.16539  Sterimol/B2: 2.16795  Sterimol/B3: 2.88
  Sterimol/B4: 5.47223  Sterimol/L: 10.6628 
 
 Surface and Volume Properties
  Accessible surface: 356.971  Positive charged surface: 61.8169  Negative charged surface: 295.154  Volume: 170.75
  Hydrophobic surface: 356.971  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.