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NCID-ZINC04804402

 MMsINC code: MMs02408637
Type: Neutral
Formula: C20H25N2O10+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
=O)N
InChI:   InChI=1/C20H24N2O10/c1-10(23)28-9-15-16(29-11(2)24)17(30-12(3)25)18(31-13(4)26)20(32-15)22-7-5-6-14(8-22)19(21)27/h5-8,15-18,20H,9H2,1-4H3,(H-,21,27)/p+1/t15-,16-,17+,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.424 g/mol  logS: -2.08281  SlogP: -0.5759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164542  Sterimol/B1: 2.16123  Sterimol/B2: 4.5563  Sterimol/B3: 5.13589
  Sterimol/B4: 12.7628  Sterimol/L: 16.6752 
 
 Surface and Volume Properties
  Accessible surface: 716.107  Positive charged surface: 462.332  Negative charged surface: 253.774  Volume: 397.25
  Hydrophobic surface: 470.148  Hydrophilic surface: 245.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.