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PUBCHEM-ZINC04097898

 MMsINC code: MMs03090675
Type: Neutral
Formula: C19H22O6
SMILES:   O1C(=C2C(=CC1=O)C1(C3C(OC(=O)C3(C)C(O)C3OC13)C2)C)C(C)C
InChI:   InChI=1/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10-,13+,14-,15+,16+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -2.79341  SlogP: 1.4795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123684  Sterimol/B1: 2.36963  Sterimol/B2: 3.6793  Sterimol/B3: 5.22103
  Sterimol/B4: 6.2998  Sterimol/L: 13.6996 
 
 Surface and Volume Properties
  Accessible surface: 515.743  Positive charged surface: 312.766  Negative charged surface: 202.977  Volume: 307.5
  Hydrophobic surface: 287.674  Hydrophilic surface: 228.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.