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CHEMDIV-ZINC03906694

MMsINC code: MMs00919253

Type: Ionized
Formula: C19H15N2O5-
SMILES:   O(C(=O)c1ccccc1NC(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)C
InChI:   InChI=1/C19H16N2O5/c1-26-19(25)12-7-3-5-9-15(12)20-16(22)10-13-11-6-2-4-8-14(11)21-17(13)18(23)24/h2-9,21H,10H2,1H3,(H,20,22)(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.338 g/mol  logS: -4.47074  SlogP: 1.49917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131399  Sterimol/B1: 2.01288  Sterimol/B2: 4.45937  Sterimol/B3: 6.413
  Sterimol/B4: 8.5317  Sterimol/L: 16.3312 
 
 Surface and Volume Properties
  Accessible surface: 595.933  Positive charged surface: 342.546  Negative charged surface: 249.61  Volume: 320.125
  Hydrophobic surface: 435.623  Hydrophilic surface: 160.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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MMs00919252
CHEMDIV-ZINC03906694