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NCID-ZINC03947504

 MMsINC code: MMs02382003
Type: Neutral
Formula: C22H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC=C(C2=O)c2ccc(OC)cc2)c1
InChI:   InChI=1/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19+,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.408 g/mol  logS: -3.36014  SlogP: 0.1957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0598284  Sterimol/B1: 3.68041  Sterimol/B2: 4.7943  Sterimol/B3: 4.83381
  Sterimol/B4: 5.18279  Sterimol/L: 20.9704 
 
 Surface and Volume Properties
  Accessible surface: 686.995  Positive charged surface: 474.076  Negative charged surface: 212.919  Volume: 386.375
  Hydrophobic surface: 437.234  Hydrophilic surface: 249.761
 
 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.