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PUBCHEM-ZINC05643244

 MMsINC code: MMs03332890
Type: Neutral
Formula: C7H14BrNO
SMILES:   BrCCNC(=O)CC(C)C
InChI:   InChI=1/C7H14BrNO/c1-6(2)5-7(10)9-4-3-8/h6H,3-5H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.099 g/mol  logS: -2.09621  SlogP: 1.5436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064615  Sterimol/B1: 2.41116  Sterimol/B2: 2.7742  Sterimol/B3: 3.11352
  Sterimol/B4: 4.26938  Sterimol/L: 13.5229 
 
 Surface and Volume Properties
  Accessible surface: 394.448  Positive charged surface: 237.377  Negative charged surface: 157.071  Volume: 177
  Hydrophobic surface: 218.483  Hydrophilic surface: 175.965
 
 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.