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PUBCHEM-ZINC06268819

 MMsINC code: MMs03649638
Type: Neutral
Formula: C8H17BrNO2+
SMILES:   BrCCC(OCC[N+](C)(C)C)=O
InChI:   InChI=1/C8H17BrNO2/c1-10(2,3)6-7-12-8(11)4-5-9/h4-7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.133 g/mol  logS: -0.74167  SlogP: 1.0208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115145  Sterimol/B1: 2.15711  Sterimol/B2: 3.33418  Sterimol/B3: 4.0125
  Sterimol/B4: 4.76849  Sterimol/L: 13.5376 
 
 Surface and Volume Properties
  Accessible surface: 422.576  Positive charged surface: 302.286  Negative charged surface: 120.29  Volume: 204.25
  Hydrophobic surface: 242.924  Hydrophilic surface: 179.652
 
 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.