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PUBCHEM-ZINC05855195

 MMsINC code: MMs03419228
Type: Neutral
Formula: C13H23BrO4
SMILES:   BrC(CCCCCCC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C13H23BrO4/c1-3-17-12(15)10-8-6-5-7-9-11(14)13(16)18-4-2/h11H,3-10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.227 g/mol  logS: -3.6725  SlogP: 3.6366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0235824  Sterimol/B1: 2.89774  Sterimol/B2: 3.10698  Sterimol/B3: 3.77733
  Sterimol/B4: 4.93593  Sterimol/L: 21.547 
 
 Surface and Volume Properties
  Accessible surface: 601.97  Positive charged surface: 396.89  Negative charged surface: 205.08  Volume: 287.375
  Hydrophobic surface: 402.698  Hydrophilic surface: 199.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.