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ASINEX-ZINC06678052

 MMsINC code: MMs00442434
Type: Neutral
Formula: C7H14BrN
SMILES:   BrCCC1NCCCC1
InChI:   InChI=1/C7H14BrN/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.637448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.1 g/mol  logS: -1.40693  SlogP: 1.9135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131465  Sterimol/B1: 2.56861  Sterimol/B2: 2.8102  Sterimol/B3: 3.22789
  Sterimol/B4: 4.81719  Sterimol/L: 11.6146 
 
 Surface and Volume Properties
  Accessible surface: 356.135  Positive charged surface: 229.56  Negative charged surface: 126.575  Volume: 163.625
  Hydrophobic surface: 245.154  Hydrophilic surface: 110.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00442435
ASINEX-ZINC06678052