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PUBCHEM-ZINC02047662

 MMsINC code: MMs02865497
Type: Neutral
Formula: C12H25BrO
SMILES:   BrCCCCCCCCCCCCO
InChI:   InChI=1/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.86655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.235 g/mol  logS: -4.37993  SlogP: 4.2746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215339  Sterimol/B1: 2.18068  Sterimol/B2: 2.37493  Sterimol/B3: 2.37578
  Sterimol/B4: 3.42177  Sterimol/L: 20.8078 
 
 Surface and Volume Properties
  Accessible surface: 543.326  Positive charged surface: 389.794  Negative charged surface: 153.533  Volume: 261.25
  Hydrophobic surface: 394.401  Hydrophilic surface: 148.925
 
 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: no related molecules available.