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PUBCHEM-ZINC04102194

 MMsINC code: MMs03091683
Type: Neutral
Formula: C26H44O9
SMILES:   O1C(CC2COC(C\C(=C/C(OCCCCCCCCC(O)=O)=O)\C)C(O)C2O)C1C(C(O)C)
C
InChI:   InChI=1/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.629 g/mol  logS: -3.72977  SlogP: 2.5925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0270265  Sterimol/B1: 2.88746  Sterimol/B2: 4.63688  Sterimol/B3: 4.73376
  Sterimol/B4: 10.9325  Sterimol/L: 24.6714 
 
 Surface and Volume Properties
  Accessible surface: 908.386  Positive charged surface: 675.681  Negative charged surface: 232.705  Volume: 497.25
  Hydrophobic surface: 602.674  Hydrophilic surface: 305.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03091684
PUBCHEM-ZINC04102194