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PUBCHEM-ZINC04202529

MMsINC code: MMs03098863

Type: Neutral
Formula: C6H12BrNO
SMILES:   BrCCN1CCOCC1
InChI:   InChI=1/C6H12BrNO/c7-1-2-8-3-5-9-6-4-8/h1-6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.072 g/mol  logS: -0.87344  SlogP: 0.7135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148271  Sterimol/B1: 2.42942  Sterimol/B2: 2.81119  Sterimol/B3: 3.17575
  Sterimol/B4: 5.16462  Sterimol/L: 10.9689 
 
 Surface and Volume Properties
  Accessible surface: 344.941  Positive charged surface: 233.771  Negative charged surface: 111.17  Volume: 155.125
  Hydrophobic surface: 233.771  Hydrophilic surface: 111.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03098864
PUBCHEM-ZINC04202529