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NCID-ZINC05440196

 MMsINC code: MMs02463182
Type: Neutral
Formula: C21H24O11
SMILES:   O(C(=O)c1ccccc1)C1C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1
O
InChI:   InChI=1/C21H24O11/c1-10(22)28-16-15(26)17(32-21(27)14-8-6-5-7-9-14)19(30-12(3)24)20(31-13(4)25)18(16)29-11(2)23/h5-9,15-20,26H,1-4H3/t15-,16-,17-,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.412 g/mol  logS: -3.37503  SlogP: 0.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355567  Sterimol/B1: 2.43514  Sterimol/B2: 3.01173  Sterimol/B3: 6.56254
  Sterimol/B4: 9.66924  Sterimol/L: 14.2254 
 
 Surface and Volume Properties
  Accessible surface: 683.547  Positive charged surface: 398.93  Negative charged surface: 284.617  Volume: 398.875
  Hydrophobic surface: 522.338  Hydrophilic surface: 161.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.