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PUBCHEM-ZINC06030951

 MMsINC code: MMs03503464
Type: Neutral
Formula: C16H24O6
SMILES:   O1C(CCC(O)\C=C\C(OC(CCC(O)\C=C\C1=O)C)=O)C
InChI:   InChI=1/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.362 g/mol  logS: -2.62378  SlogP: 1.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927922  Sterimol/B1: 2.30367  Sterimol/B2: 2.4176  Sterimol/B3: 3.68966
  Sterimol/B4: 8.15384  Sterimol/L: 12.7442 
 
 Surface and Volume Properties
  Accessible surface: 514.409  Positive charged surface: 366.494  Negative charged surface: 147.915  Volume: 298.75
  Hydrophobic surface: 320.155  Hydrophilic surface: 194.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.