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PUBCHEM-ZINC05712414

 MMsINC code: MMs03355673
Type: Neutral
Formula: C16H28O4
SMILES:   O(C(=O)CC)C1CCC(CC(OC)=O)C1CCCCC
InChI:   InChI=1/C16H28O4/c1-4-6-7-8-13-12(11-16(18)19-3)9-10-14(13)20-15(17)5-2/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.396 g/mol  logS: -3.59106  SlogP: 3.4778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0829053  Sterimol/B1: 2.36369  Sterimol/B2: 3.06607  Sterimol/B3: 4.14255
  Sterimol/B4: 9.18496  Sterimol/L: 15.1678 
 
 Surface and Volume Properties
  Accessible surface: 564.172  Positive charged surface: 439.279  Negative charged surface: 124.893  Volume: 300
  Hydrophobic surface: 462.097  Hydrophilic surface: 102.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.