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PUBCHEM-ZINC05159736

 MMsINC code: MMs03215518
Type: Neutral
Formula: C20H30O7
SMILES:   O1C(CCCCCC(OC(CCC(=O)CCC1=O)CC(=O)C)=O)CC(=O)C
InChI:   InChI=1/C20H30O7/c1-14(21)12-17-6-4-3-5-7-19(24)27-18(13-15(2)22)10-8-16(23)9-11-20(25)26-17/h17-18H,3-13H2,1-2H3/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.453 g/mol  logS: -2.17831  SlogP: 2.8618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.375182  Sterimol/B1: 2.19801  Sterimol/B2: 5.52545  Sterimol/B3: 6.14383
  Sterimol/B4: 7.406  Sterimol/L: 12.0883 
 
 Surface and Volume Properties
  Accessible surface: 576.606  Positive charged surface: 374.567  Negative charged surface: 202.039  Volume: 365.625
  Hydrophobic surface: 433.611  Hydrophilic surface: 142.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.