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PUBCHEM-ZINC06070013

 MMsINC code: MMs03522912
Type: Neutral
Formula: C19H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)cc(C)c1C=1OC(=O)C=C(OC)C=1
InChI:   InChI=1/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.375 g/mol  logS: -2.92366  SlogP: -0.69268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13953  Sterimol/B1: 3.23483  Sterimol/B2: 4.04439  Sterimol/B3: 4.16233
  Sterimol/B4: 8.68282  Sterimol/L: 14.3373 
 
 Surface and Volume Properties
  Accessible surface: 647.655  Positive charged surface: 449.607  Negative charged surface: 198.048  Volume: 351.625
  Hydrophobic surface: 364.367  Hydrophilic surface: 283.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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.