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APOLLO-ZINC04293874

 MMsINC code: MMs00058942
Type: Ionized
Formula: C17H32BrO2-
SMILES:   BrCCCCCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C17H33BrO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.01356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.345 g/mol  logS: -7.09501  SlogP: 4.9827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0118096  Sterimol/B1: 2.37781  Sterimol/B2: 2.37844  Sterimol/B3: 2.99695
  Sterimol/B4: 3.30753  Sterimol/L: 26.8449 
 
 Surface and Volume Properties
  Accessible surface: 701.814  Positive charged surface: 485.064  Negative charged surface: 216.75  Volume: 339.5
  Hydrophobic surface: 510.527  Hydrophilic surface: 191.287
 
 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:


MMs00058941
APOLLO-ZINC04293874