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LOPAC-ZINC02555361

 MMsINC code: MMs02125737
Type: Neutral
Formula: C7H15BrNO2+
SMILES:   BrCC(OCC[N+](C)(C)C)=O
InChI:   InChI=1/C7H15BrNO2/c1-9(2,3)4-5-11-7(10)6-8/h4-6H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.106 g/mol  logS: -0.85975  SlogP: 0.6307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166125  Sterimol/B1: 2.16293  Sterimol/B2: 3.18541  Sterimol/B3: 4.05043
  Sterimol/B4: 4.74505  Sterimol/L: 12.4961 
 
 Surface and Volume Properties
  Accessible surface: 391.345  Positive charged surface: 276.967  Negative charged surface: 114.378  Volume: 187.375
  Hydrophobic surface: 213.523  Hydrophilic surface: 177.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.