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PUBCHEM-ZINC06037575

 MMsINC code: MMs03507628
Type: Neutral
Formula: C16H20O6
SMILES:   O1C(CCCC(O)CC(=O)c2c(CC1=O)cc(O)cc2O)C
InChI:   InChI=1/C16H20O6/c1-9-3-2-4-11(17)7-13(19)16-10(6-15(21)22-9)5-12(18)8-14(16)20/h5,8-9,11,17-18,20H,2-4,6-7H2,1H3/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.33 g/mol  logS: -2.16983  SlogP: 1.68957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972282  Sterimol/B1: 2.37546  Sterimol/B2: 2.74281  Sterimol/B3: 3.67307
  Sterimol/B4: 7.72913  Sterimol/L: 13.2984 
 
 Surface and Volume Properties
  Accessible surface: 497.005  Positive charged surface: 343.465  Negative charged surface: 153.54  Volume: 280.5
  Hydrophobic surface: 301.442  Hydrophilic surface: 195.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.