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PUBCHEM-ZINC05922913

 MMsINC code: MMs03444795
Type: Neutral
Formula: C20H34O6
SMILES:   OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)CCC(O)CC
InChI:   InChI=1/C20H34O6/c1-2-14(21)9-10-15(22)11-12-17-16(18(23)13-19(17)24)7-5-3-4-6-8-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15-,16+,17+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.486 g/mol  logS: -2.12329  SlogP: 2.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299777  Sterimol/B1: 3.17883  Sterimol/B2: 3.35457  Sterimol/B3: 3.86378
  Sterimol/B4: 8.51939  Sterimol/L: 22.8042 
 
 Surface and Volume Properties
  Accessible surface: 722.428  Positive charged surface: 532.614  Negative charged surface: 189.814  Volume: 376.625
  Hydrophobic surface: 439.847  Hydrophilic surface: 282.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03444796
PUBCHEM-ZINC05922913