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NCID-ZINC05085271

 MMsINC code: MMs02438702
Type: Neutral
Formula: C19H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(cc(C)c(C(=O)C)c2O)ccc1
InChI:   InChI=1/C19H22O8/c1-8-6-10-4-3-5-11(14(10)16(23)13(8)9(2)21)26-19-18(25)17(24)15(22)12(7-20)27-19/h3-6,12,15,17-20,22-25H,7H2,1-2H3/t12-,15+,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.377 g/mol  logS: -3.09943  SlogP: 0.23512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733441  Sterimol/B1: 3.38401  Sterimol/B2: 3.83382  Sterimol/B3: 4.68696
  Sterimol/B4: 5.63048  Sterimol/L: 15.0684 
 
 Surface and Volume Properties
  Accessible surface: 606.921  Positive charged surface: 398.712  Negative charged surface: 196.638  Volume: 336.625
  Hydrophobic surface: 384.822  Hydrophilic surface: 222.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.