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APOLLO-ZINC04285404

 MMsINC code: MMs00058296
Type: Neutral
Formula: C17H33BrO2
SMILES:   BrCCCCCCCCCCCCCCC(OCC)=O
InChI:   InChI=1/C17H33BrO2/c1-2-20-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18/h2-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.94114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.353 g/mol  logS: -6.54366  SlogP: 6.0157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0108456  Sterimol/B1: 2.37505  Sterimol/B2: 2.37622  Sterimol/B3: 2.55584
  Sterimol/B4: 3.47038  Sterimol/L: 27.2483 
 
 Surface and Volume Properties
  Accessible surface: 703.491  Positive charged surface: 509.774  Negative charged surface: 193.717  Volume: 345.875
  Hydrophobic surface: 543.941  Hydrophilic surface: 159.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.