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NCID-ZINC04804776

 MMsINC code: MMs02408849
Type: Neutral
Formula: C24H33N2O10+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
=O)N(CC)CC
InChI:   InChI=1/C24H33N2O10/c1-7-25(8-2)23(31)18-10-9-11-26(12-18)24-22(35-17(6)30)21(34-16(5)29)20(33-15(4)28)19(36-24)13-32-14(3)27/h9-12,19-22,24H,7-8,13H2,1-6H3/q+1/t19-,20+,21+,22+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.532 g/mol  logS: -2.52525  SlogP: 0.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178668  Sterimol/B1: 2.38448  Sterimol/B2: 6.58449  Sterimol/B3: 7.43122
  Sterimol/B4: 8.05187  Sterimol/L: 16.958 
 
 Surface and Volume Properties
  Accessible surface: 807.245  Positive charged surface: 534.915  Negative charged surface: 272.33  Volume: 466.125
  Hydrophobic surface: 592.775  Hydrophilic surface: 214.47
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.