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NCID-ZINC01613269

 MMsINC code: MMs02263439
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)CCCCCOC)C
InChI:   InChI=1/C8H16O3/c1-10-7-5-3-4-6-8(9)11-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.62858  SlogP: 1.3662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296257  Sterimol/B1: 2.37496  Sterimol/B2: 2.37566  Sterimol/B3: 2.8284
  Sterimol/B4: 2.97433  Sterimol/L: 15.6245 
 
 Surface and Volume Properties
  Accessible surface: 404.821  Positive charged surface: 349.369  Negative charged surface: 55.452  Volume: 171.375
  Hydrophobic surface: 351.558  Hydrophilic surface: 53.263
 
 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.