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IBS-ZINC04064305

 MMsINC code: MMs01878102
Type: Neutral
Formula: C19H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc2OC(=O)C3=C(c12)CCC3)C
InChI:   InChI=1/C19H22O8/c1-8-5-11-14(9-3-2-4-10(9)18(24)25-11)12(6-8)26-19-17(23)16(22)15(21)13(7-20)27-19/h5-6,13,15-17,19-23H,2-4,7H2,1H3/t13-,15-,16+,17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.377 g/mol  logS: -3.41788  SlogP: 0.03022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909537  Sterimol/B1: 2.33129  Sterimol/B2: 2.5605  Sterimol/B3: 4.88242
  Sterimol/B4: 9.44866  Sterimol/L: 14.9598 
 
 Surface and Volume Properties
  Accessible surface: 588.115  Positive charged surface: 406.682  Negative charged surface: 181.433  Volume: 333.5
  Hydrophobic surface: 368.982  Hydrophilic surface: 219.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.