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PUBCHEM-ZINC05523751

 MMsINC code: MMs03296875
Type: Neutral
Formula: C20H34O6
SMILES:   O1C(CCC(=O)CCCCC)C(C\C=C\CCCC(O)=O)C(O)CC1O
InChI:   InChI=1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,16-18,20,22,25H,2-3,5-6,8-14H2,1H3,(H,23,24)/b7-4+/t16-,17-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.486 g/mol  logS: -3.09514  SlogP: 3.2016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481425  Sterimol/B1: 3.74016  Sterimol/B2: 3.78982  Sterimol/B3: 4.09202
  Sterimol/B4: 9.19706  Sterimol/L: 20.4829 
 
 Surface and Volume Properties
  Accessible surface: 728.694  Positive charged surface: 539.833  Negative charged surface: 188.861  Volume: 376.125
  Hydrophobic surface: 469.657  Hydrophilic surface: 259.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03296876
PUBCHEM-ZINC05523751