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NCID-ZINC05854749

 MMsINC code: MMs02508509
Type: Neutral
Formula: C21H20O8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2O)c2cc(OC)c(O)c(OC)c2)C1=O
InChI:   InChI=1/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.06596  SlogP: 2.2017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260611  Sterimol/B1: 2.3832  Sterimol/B2: 5.42481  Sterimol/B3: 6.1152
  Sterimol/B4: 6.30381  Sterimol/L: 14.0662 
 
 Surface and Volume Properties
  Accessible surface: 574.54  Positive charged surface: 451.693  Negative charged surface: 122.847  Volume: 341.125
  Hydrophobic surface: 393.143  Hydrophilic surface: 181.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.