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PUBCHEM-ZINC05763526

 MMsINC code: MMs03376862
Type: Neutral
Formula: C16H20O6
SMILES:   O1C(CCC(=O)\C=C\C(OC(CCC(=O)\C=C\C1=O)C)=O)C
InChI:   InChI=1/C16H20O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-12H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.33 g/mol  logS: -3.05186  SlogP: 1.6744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889085  Sterimol/B1: 2.20582  Sterimol/B2: 2.97104  Sterimol/B3: 4.34392
  Sterimol/B4: 5.16967  Sterimol/L: 14.1298 
 
 Surface and Volume Properties
  Accessible surface: 488.163  Positive charged surface: 305.471  Negative charged surface: 182.692  Volume: 289.25
  Hydrophobic surface: 340.019  Hydrophilic surface: 148.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.