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PUBCHEM-ZINC04578756

 MMsINC code: MMs03137256
Type: Neutral
Formula: C14H28O3
SMILES:   O(C(=O)CCCCCCCCCCOC)CC
InChI:   InChI=1/C14H28O3/c1-3-17-14(15)12-10-8-6-4-5-7-9-11-13-16-2/h3-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.375 g/mol  logS: -3.53189  SlogP: 3.7068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0135809  Sterimol/B1: 2.37492  Sterimol/B2: 2.37581  Sterimol/B3: 2.50016
  Sterimol/B4: 3.43221  Sterimol/L: 23.1853 
 
 Surface and Volume Properties
  Accessible surface: 590.552  Positive charged surface: 493.817  Negative charged surface: 96.7353  Volume: 275.375
  Hydrophobic surface: 518.344  Hydrophilic surface: 72.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.