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PUBCHEM-ZINC02047986

 MMsINC code: MMs02865641
Type: Ionized
Formula: C11H19Br2O2-
SMILES:   BrC(CCCCCCCCC(=O)[O-])CBr
InChI:   InChI=1/C11H20Br2O2/c12-9-10(13)7-5-3-1-2-4-6-8-11(14)15/h10H,1-9H2,(H,14,15)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.079 g/mol  logS: -4.582  SlogP: 3.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029964  Sterimol/B1: 2.99435  Sterimol/B2: 3.284  Sterimol/B3: 3.75179
  Sterimol/B4: 3.87051  Sterimol/L: 19.2255 
 
 Surface and Volume Properties
  Accessible surface: 542.364  Positive charged surface: 286.711  Negative charged surface: 255.653  Volume: 266
  Hydrophobic surface: 286.4  Hydrophilic surface: 255.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02865640
PUBCHEM-ZINC02047986