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NCID-ZINC05492729

 MMsINC code: MMs02466157
Type: Neutral
Formula: C24H32NO10+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(cc(c1)C
CC)C(=O)C
InChI:   InChI=1/C24H32NO10/c1-7-8-18-9-19(13(2)26)11-25(10-18)24-23(34-17(6)30)22(33-16(5)29)21(32-15(4)28)20(35-24)12-31-14(3)27/h9-11,20-24H,7-8,12H2,1-6H3/q+1/t20-,21+,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.517 g/mol  logS: -3.33387  SlogP: 1.48027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221568  Sterimol/B1: 5.36381  Sterimol/B2: 5.65161  Sterimol/B3: 6.2481
  Sterimol/B4: 8.83029  Sterimol/L: 15.4969 
 
 Surface and Volume Properties
  Accessible surface: 783.652  Positive charged surface: 484.583  Negative charged surface: 299.07  Volume: 455.75
  Hydrophobic surface: 573.808  Hydrophilic surface: 209.844
 
 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.