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PUBCHEM-ZINC05820788

 MMsINC code: MMs03399776
Type: Neutral
Formula: C20H36O4
SMILES:   OC1CC(=O)C(CCCCCCCO)C1\C=C\C(O)CCCCC
InChI:   InChI=1/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3/b13-12+/t16-,17+,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.504 g/mol  logS: -3.58942  SlogP: 3.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274026  Sterimol/B1: 2.53095  Sterimol/B2: 2.91803  Sterimol/B3: 4.06522
  Sterimol/B4: 8.91507  Sterimol/L: 22.8645 
 
 Surface and Volume Properties
  Accessible surface: 713.888  Positive charged surface: 560.308  Negative charged surface: 153.58  Volume: 369.75
  Hydrophobic surface: 513.784  Hydrophilic surface: 200.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.