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NCID-ZINC03875762

 MMsINC code: MMs02381799
Type: Neutral
Formula: C16H30O2
SMILES:   O1CCCCCCCCCCCCCCCC1=O
InChI:   InChI=1/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.414 g/mol  logS: -5.78698  SlogP: 5.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118433  Sterimol/B1: 2.37567  Sterimol/B2: 2.63201  Sterimol/B3: 3.69249
  Sterimol/B4: 8.6124  Sterimol/L: 11.824 
 
 Surface and Volume Properties
  Accessible surface: 497.977  Positive charged surface: 393.016  Negative charged surface: 104.96  Volume: 290.5
  Hydrophobic surface: 461.55  Hydrophilic surface: 36.427
 
 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.