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IFLAB-ZINC04279287

 MMsINC code: MMs02035418
Type: Neutral
Formula: C20H33NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCCCCCC
InChI:   InChI=1/C20H33NO9/c1-6-7-8-9-10-26-20-17(21-12(2)22)19(29-15(5)25)18(28-14(4)24)16(30-20)11-27-13(3)23/h16-20H,6-11H2,1-5H3,(H,21,22)/t16-,17-,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.482 g/mol  logS: -3.40655  SlogP: 1.2394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142228  Sterimol/B1: 4.13748  Sterimol/B2: 6.00365  Sterimol/B3: 6.1425
  Sterimol/B4: 8.68744  Sterimol/L: 17.863 
 
 Surface and Volume Properties
  Accessible surface: 781.814  Positive charged surface: 529.965  Negative charged surface: 251.848  Volume: 412.25
  Hydrophobic surface: 602.522  Hydrophilic surface: 179.292
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.