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APOLLO-ZINC04293875

 MMsINC code: MMs00058944
Type: Ionized
Formula: C16H30BrO2-
SMILES:   BrCCCCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.19962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.318 g/mol  logS: -6.57979  SlogP: 4.5926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013206  Sterimol/B1: 2.37514  Sterimol/B2: 2.38113  Sterimol/B3: 2.94087
  Sterimol/B4: 3.03615  Sterimol/L: 25.5776 
 
 Surface and Volume Properties
  Accessible surface: 662.758  Positive charged surface: 453.882  Negative charged surface: 208.876  Volume: 324.125
  Hydrophobic surface: 473.471  Hydrophilic surface: 189.287
 
 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: 0
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Parent related molecule:


MMs00058943
APOLLO-ZINC04293875