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IBS-ZINC01902008

 MMsINC code: MMs01780324
Type: Neutral
Formula: C13H27BrO
SMILES:   BrCCCCCCCCCCCCCO
InChI:   InChI=1/C13H27BrO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h15H,1-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.86016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.262 g/mol  logS: -4.89515  SlogP: 4.6647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187565  Sterimol/B1: 2.14016  Sterimol/B2: 2.37499  Sterimol/B3: 2.37585
  Sterimol/B4: 3.27051  Sterimol/L: 22.0697 
 
 Surface and Volume Properties
  Accessible surface: 571.876  Positive charged surface: 415.561  Negative charged surface: 156.315  Volume: 278.25
  Hydrophobic surface: 423.889  Hydrophilic surface: 147.987
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.