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NCID-ZINC01697776

 MMsINC code: MMs02328247
Type: Neutral
Formula: C19H17N2O8+
SMILES:   O(C(=O)c1c(C(OC)=O)c([n+]2c(n3c(C=CC=C3)c2)c1C(OC)=O)C(OC)=O
)C
InChI:   InChI=1/C19H17N2O8/c1-26-16(22)11-12(17(23)27-2)14(19(25)29-4)21-9-10-7-5-6-8-20(10)15(21)13(11)18(24)28-3/h5-9H,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.351 g/mol  logS: -4.21046  SlogP: 0.8707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478499  Sterimol/B1: 2.13405  Sterimol/B2: 2.45793  Sterimol/B3: 4.02638
  Sterimol/B4: 11.6776  Sterimol/L: 14.6215 
 
 Surface and Volume Properties
  Accessible surface: 620.395  Positive charged surface: 468.267  Negative charged surface: 152.128  Volume: 347.375
  Hydrophobic surface: 463.843  Hydrophilic surface: 156.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.