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NCID-ZINC05179288

 MMsINC code: MMs02445700
Type: Neutral
Formula: C21H20O8
SMILES:   O1CC2C(c3c(-c4c(cc5OCOc5c4)C2O)c(OC)c(OC)c(OC)c3)C1=O
InChI:   InChI=1/C21H20O8/c1-24-15-6-11-16(20(26-3)19(15)25-2)9-4-13-14(29-8-28-13)5-10(9)18(22)12-7-27-21(23)17(11)12/h4-6,12,17-18,22H,7-8H2,1-3H3/t12-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -4.38029  SlogP: 2.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139885  Sterimol/B1: 2.87135  Sterimol/B2: 4.82197  Sterimol/B3: 5.06433
  Sterimol/B4: 6.69567  Sterimol/L: 15.4389 
 
 Surface and Volume Properties
  Accessible surface: 576.651  Positive charged surface: 447.12  Negative charged surface: 128.414  Volume: 346.875
  Hydrophobic surface: 416.927  Hydrophilic surface: 159.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.