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IBS-ZINC02138609

 MMsINC code: MMs01794374
Type: Ionized
Formula: C19H19N2O6-
SMILES:   O1c2c(OC1)cc1c(C(Nc3cc(C(=O)[O-])c(O)cc3)N(CC1)C)c2OC
InChI:   InChI=1/C19H20N2O6/c1-21-6-5-10-7-14-16(27-9-26-14)17(25-2)15(10)18(21)20-11-3-4-13(22)12(8-11)19(23)24/h3-4,7-8,18,20,22H,5-6,9H2,1-2H3,(H,23,24)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.369 g/mol  logS: -2.78511  SlogP: 1.18707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135061  Sterimol/B1: 2.52697  Sterimol/B2: 3.90105  Sterimol/B3: 4.78944
  Sterimol/B4: 8.89496  Sterimol/L: 14.8224 
 
 Surface and Volume Properties
  Accessible surface: 572.94  Positive charged surface: 399.079  Negative charged surface: 173.861  Volume: 331.875
  Hydrophobic surface: 392.998  Hydrophilic surface: 179.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01794373
IBS-ZINC02138609