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PUBCHEM-ZINC02539317

 MMsINC code: MMs02896395
Type: Neutral
Formula: C11H21BrN2O2
SMILES:   BrCC(=O)NC1CC(N(O)C(C1)(C)C)(C)C
InChI:   InChI=1/C11H21BrN2O2/c1-10(2)5-8(13-9(15)7-12)6-11(3,4)14(10)16/h8,16H,5-7H2,1-4H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.205 g/mol  logS: -2.28819  SlogP: 1.9083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20425  Sterimol/B1: 2.05839  Sterimol/B2: 3.22307  Sterimol/B3: 5.04012
  Sterimol/B4: 6.30626  Sterimol/L: 13.166 
 
 Surface and Volume Properties
  Accessible surface: 472.256  Positive charged surface: 280.548  Negative charged surface: 191.707  Volume: 252.625
  Hydrophobic surface: 246.9  Hydrophilic surface: 225.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.