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NCID-ZINC05664474

 MMsINC code: MMs02485169
Type: Neutral
Formula: C26H30O11
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)C1(O)CC(OCC)=O)c1cc(OC)c(OC)c(
OC)c1
InChI:   InChI=1/C26H30O11/c1-6-33-21(27)12-26(29)23(25(28)34-7-2)22(14-8-19(30-3)24(32-5)20(9-14)31-4)15-10-17-18(36-13-35-17)11-16(15)37-26/h8-11,22-23,29H,6-7,12-13H2,1-5H3/t22-,23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.515 g/mol  logS: -4.33041  SlogP: 2.7865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.480461  Sterimol/B1: 2.58345  Sterimol/B2: 2.83586  Sterimol/B3: 8.38933
  Sterimol/B4: 11.5705  Sterimol/L: 14.668 
 
 Surface and Volume Properties
  Accessible surface: 799.091  Positive charged surface: 631.599  Negative charged surface: 167.491  Volume: 463.625
  Hydrophobic surface: 615.447  Hydrophilic surface: 183.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.