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IBS-ZINC04081776

 MMsINC code: MMs01878723
Type: Neutral
Formula: C21H20O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)c1ccccc1
InChI:   InChI=1/C21H20O8/c22-10-16-18(24)19(25)20(26)21(29-16)27-12-6-7-13-14(11-4-2-1-3-5-11)9-17(23)28-15(13)8-12/h1-9,16,18-22,24-26H,10H2/t16-,18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.96092  SlogP: 0.03329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687384  Sterimol/B1: 2.43704  Sterimol/B2: 3.07478  Sterimol/B3: 4.62323
  Sterimol/B4: 8.64745  Sterimol/L: 15.8946 
 
 Surface and Volume Properties
  Accessible surface: 642.224  Positive charged surface: 404.408  Negative charged surface: 237.816  Volume: 352.375
  Hydrophobic surface: 398.111  Hydrophilic surface: 244.113
 
 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.