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NCID-ZINC05759381

 MMsINC code: MMs02495358
Type: Neutral
Formula: C21H20O8
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1)c1ccc(O)cc1
InChI:   InChI=1/C21H20O8/c1-10-17(23)19(25)20(26)21(28-10)29-13-6-7-14-16(8-13)27-9-15(18(14)24)11-2-4-12(22)5-3-11/h2-10,17,19-23,25-26H,1H3/t10-,17-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.83951  SlogP: 1.2147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0373197  Sterimol/B1: 2.21614  Sterimol/B2: 2.47934  Sterimol/B3: 4.72591
  Sterimol/B4: 6.86727  Sterimol/L: 20.1201 
 
 Surface and Volume Properties
  Accessible surface: 646.594  Positive charged surface: 391.455  Negative charged surface: 255.139  Volume: 353
  Hydrophobic surface: 411.316  Hydrophilic surface: 235.278
 
 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.