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NCID-ZINC04804767

 MMsINC code: MMs02408842
Type: Neutral
Formula: C22H28NO11+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
OCC)=O
InChI:   InChI=1/C22H28NO11/c1-6-29-22(28)16-8-7-9-23(10-16)21-20(33-15(5)27)19(32-14(4)26)18(31-13(3)25)17(34-21)11-30-12(2)24/h7-10,17-21H,6,11H2,1-5H3/q+1/t17-,18+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.462 g/mol  logS: -2.53963  SlogP: 0.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193712  Sterimol/B1: 4.69137  Sterimol/B2: 6.30069  Sterimol/B3: 6.58885
  Sterimol/B4: 7.10441  Sterimol/L: 17.7415 
 
 Surface and Volume Properties
  Accessible surface: 775.821  Positive charged surface: 489.999  Negative charged surface: 285.822  Volume: 428.875
  Hydrophobic surface: 562.086  Hydrophilic surface: 213.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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.