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PUBCHEM-ZINC05761538

 MMsINC code: MMs03374829
Type: Neutral
Formula: C19H22O6
SMILES:   O1C(=C2C(=CC1=O)C1(C3C(OC(=O)C3(C3OC3C1)C)C2O)C)C(C)C
InChI:   InChI=1/C19H22O6/c1-7(2)13-11-8(5-10(20)24-13)18(3)6-9-16(23-9)19(4)15(18)14(12(11)21)25-17(19)22/h5,7,9,12,14-16,21H,6H2,1-4H3/t9-,12-,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)=145.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -3.42671  SlogP: 1.4795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223658  Sterimol/B1: 3.16778  Sterimol/B2: 4.77306  Sterimol/B3: 4.90546
  Sterimol/B4: 5.86726  Sterimol/L: 12.8729 
 
 Surface and Volume Properties
  Accessible surface: 500.188  Positive charged surface: 294.269  Negative charged surface: 205.919  Volume: 308.75
  Hydrophobic surface: 276.253  Hydrophilic surface: 223.935
 
 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.