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PUBCHEM-ZINC06175841

 MMsINC code: MMs03581948
Type: Neutral
Formula: C11H14O6
SMILES:   O1C(C2C(CC1=O)C(=COC2O)C(OC)=O)C
InChI:   InChI=1/C11H14O6/c1-5-9-6(3-8(12)17-5)7(10(13)15-2)4-16-11(9)14/h4-6,9,11,14H,3H2,1-2H3/t5-,6+,9-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.227 g/mol  logS: -0.72771  SlogP: -0.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909964  Sterimol/B1: 2.57274  Sterimol/B2: 3.65443  Sterimol/B3: 4.56643
  Sterimol/B4: 5.18423  Sterimol/L: 12.112 
 
 Surface and Volume Properties
  Accessible surface: 417.534  Positive charged surface: 278.232  Negative charged surface: 139.302  Volume: 210
  Hydrophobic surface: 242.478  Hydrophilic surface: 175.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.