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NCID-ZINC05759638

 MMsINC code: MMs02495571
Type: Neutral
Formula: C20H34O8
SMILES:   O(C(=O)C(CC(CC(C(OC)=O)C)(C(OC)=O)C)(CC(C(OC)=O)(C)C)C)C
InChI:   InChI=1/C20H34O8/c1-13(14(21)25-6)10-19(4,16(23)27-8)12-20(5,17(24)28-9)11-18(2,3)15(22)26-7/h13H,10-12H2,1-9H3/t13-,19-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.484 g/mol  logS: -2.11418  SlogP: 2.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176309  Sterimol/B1: 2.74148  Sterimol/B2: 5.32928  Sterimol/B3: 5.3611
  Sterimol/B4: 6.62295  Sterimol/L: 15.4162 
 
 Surface and Volume Properties
  Accessible surface: 610.529  Positive charged surface: 483.933  Negative charged surface: 126.596  Volume: 385
  Hydrophobic surface: 488.441  Hydrophilic surface: 122.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.