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TIMTEC-ZINC05224623

 MMsINC code: MMs03948045
Type: Neutral
Formula: C21H27NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23)/t17-,18-,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.445 g/mol  logS: -3.09981  SlogP: 1.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655124  Sterimol/B1: 2.31137  Sterimol/B2: 2.89565  Sterimol/B3: 4.1289
  Sterimol/B4: 12.644  Sterimol/L: 17.2576 
 
 Surface and Volume Properties
  Accessible surface: 737.947  Positive charged surface: 461.44  Negative charged surface: 276.507  Volume: 401.625
  Hydrophobic surface: 595.714  Hydrophilic surface: 142.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.