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IBS-ZINC04073236

 MMsINC code: MMs01878307
Type: Neutral
Formula: C17H24O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCC=C
InChI:   InChI=1/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3/t13-,14+,15-,16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.369 g/mol  logS: -2.06374  SlogP: 0.2721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329775  Sterimol/B1: 3.97347  Sterimol/B2: 5.06958  Sterimol/B3: 6.79232
  Sterimol/B4: 7.48034  Sterimol/L: 14.7289 
 
 Surface and Volume Properties
  Accessible surface: 680.63  Positive charged surface: 431.005  Negative charged surface: 249.624  Volume: 350
  Hydrophobic surface: 489.876  Hydrophilic surface: 190.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.