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PUBCHEM-ZINC04097919

 MMsINC code: MMs03090687
Type: Neutral
Formula: C19H22O7
SMILES:   O1C(=C2C(=CC1=O)C1(C3C(OC(=O)C3(C)C(O)C3OC13)C2O)C)C(C)C
InChI:   InChI=1/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,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)=214.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.378 g/mol  logS: -2.70895  SlogP: 0.4503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12635  Sterimol/B1: 2.43297  Sterimol/B2: 3.91823  Sterimol/B3: 5.16304
  Sterimol/B4: 6.11613  Sterimol/L: 13.8183 
 
 Surface and Volume Properties
  Accessible surface: 519.265  Positive charged surface: 320.421  Negative charged surface: 198.844  Volume: 311
  Hydrophobic surface: 269.403  Hydrophilic surface: 249.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.