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PUBCHEM-ZINC05159741

 MMsINC code: MMs03215522
Type: Neutral
Formula: C20H30O8
SMILES:   O1C(CCC(=O)CCC(OC(CCC(O)CCC1=O)CC(=O)C)=O)CC(=O)C
InChI:   InChI=1/C20H30O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h15,17-18,23H,3-12H2,1-2H3/t15-,17+,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.452 g/mol  logS: -1.46055  SlogP: 1.8326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.392137  Sterimol/B1: 2.21742  Sterimol/B2: 5.70032  Sterimol/B3: 6.00198
  Sterimol/B4: 7.42895  Sterimol/L: 12.1541 
 
 Surface and Volume Properties
  Accessible surface: 576.339  Positive charged surface: 368.456  Negative charged surface: 207.883  Volume: 370.375
  Hydrophobic surface: 424.175  Hydrophilic surface: 152.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.