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PUBCHEM-ZINC05482283

 MMsINC code: MMs03282177
Type: Neutral
Formula: C15H18O6
SMILES:   O1C2C3C=CC(C2OC1(C)C)C(C(OC)=O)=C3C(OC)=O
InChI:   InChI=1/C15H18O6/c1-15(2)20-11-7-5-6-8(12(11)21-15)10(14(17)19-4)9(7)13(16)18-3/h5-8,11-12H,1-4H3/t7-,8+,11+,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.303 g/mol  logS: -2.39284  SlogP: 0.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.54402  Sterimol/B1: 3.45615  Sterimol/B2: 5.18468  Sterimol/B3: 5.37677
  Sterimol/B4: 6.47209  Sterimol/L: 11.5079 
 
 Surface and Volume Properties
  Accessible surface: 503.197  Positive charged surface: 381.512  Negative charged surface: 121.684  Volume: 267.75
  Hydrophobic surface: 369.428  Hydrophilic surface: 133.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.