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NCID-ZINC01637721

 MMsINC code: MMs02280497
Type: Ionized
Formula: C12H22BrO2-
SMILES:   BrCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.94346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.21 g/mol  logS: -4.51891  SlogP: 3.0322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221881  Sterimol/B1: 2.37167  Sterimol/B2: 2.38457  Sterimol/B3: 2.92521
  Sterimol/B4: 3.04726  Sterimol/L: 20.5194 
 
 Surface and Volume Properties
  Accessible surface: 538.464  Positive charged surface: 342.674  Negative charged surface: 195.79  Volume: 255.75
  Hydrophobic surface: 348.693  Hydrophilic surface: 189.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02280496
NCID-ZINC01637721