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PUBCHEM-ZINC02510859

 MMsINC code: MMs02891011
Type: Neutral
Formula: C10H22BrN
SMILES:   BrCCCCCCCCCCN
InChI:   InChI=1/C10H22BrN/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.24913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.197 g/mol  logS: -3.24339  SlogP: 3.4608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0279412  Sterimol/B1: 2.44879  Sterimol/B2: 2.4684  Sterimol/B3: 2.52736
  Sterimol/B4: 3.07901  Sterimol/L: 18.3565 
 
 Surface and Volume Properties
  Accessible surface: 485.164  Positive charged surface: 347.851  Negative charged surface: 137.313  Volume: 230.75
  Hydrophobic surface: 325.025  Hydrophilic surface: 160.139
 
 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


MMs02891012
PUBCHEM-ZINC02510859