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NCID-ZINC05923208

 MMsINC code: MMs02511502
Type: Neutral
Formula: C20H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc(O)c1)\C=C/c1ccc(O)cc1
InChI:   InChI=1/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17+,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.388 g/mol  logS: -2.94759  SlogP: 0.4469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106534  Sterimol/B1: 2.49859  Sterimol/B2: 4.87659  Sterimol/B3: 5.33172
  Sterimol/B4: 5.88369  Sterimol/L: 15.7163 
 
 Surface and Volume Properties
  Accessible surface: 600.676  Positive charged surface: 415.08  Negative charged surface: 185.596  Volume: 344.625
  Hydrophobic surface: 340.258  Hydrophilic surface: 260.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.