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NCID-ZINC04747998

 MMsINC code: MMs02400086
Type: Neutral
Formula: C14H28O3
SMILES:   O(C(=O)CCCCCCCCCCCCO)C
InChI:   InChI=1/C14H28O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h15H,2-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.07875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.375 g/mol  logS: -3.88994  SlogP: 3.4428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0144206  Sterimol/B1: 2.37536  Sterimol/B2: 2.37545  Sterimol/B3: 2.66608
  Sterimol/B4: 3.24202  Sterimol/L: 23.0398 
 
 Surface and Volume Properties
  Accessible surface: 596.332  Positive charged surface: 493.33  Negative charged surface: 103.001  Volume: 276.25
  Hydrophobic surface: 497.816  Hydrophilic surface: 98.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.