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MDPI-ZINC04204381

 MMsINC code: MMs02184132
Type: Neutral
Formula: C22H27NO11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OCc2ccccc2)=O)C1OC(=O)
C
InChI:   InChI=1/C22H27NO11/c1-12(24)29-11-17-19(31-13(2)25)20(32-14(3)26)18(21(34-17)33-15(4)27)23-22(28)30-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,23,28)/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)=64.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.454 g/mol  logS: -3.44216  SlogP: 1.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728836  Sterimol/B1: 2.46357  Sterimol/B2: 3.19123  Sterimol/B3: 5.32808
  Sterimol/B4: 10.4242  Sterimol/L: 20.0196 
 
 Surface and Volume Properties
  Accessible surface: 806.442  Positive charged surface: 485.884  Negative charged surface: 320.558  Volume: 428.375
  Hydrophobic surface: 615.527  Hydrophilic surface: 190.915
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.