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FDA-ZINC03782807

 MMsINC code: MMs01725871
Type: Ionized
Formula: C19H15NO7-2
SMILES:   O1c2c(cc3c(N(CC)C(=CC3=O)C(=O)[O-])c2CCC)C(=O)C=C1C(=O)[O-]
InChI:   InChI=1/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.329 g/mol  logS: -5.76382  SlogP: -0.49563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961266  Sterimol/B1: 1.969  Sterimol/B2: 2.59977  Sterimol/B3: 4.7168
  Sterimol/B4: 9.77984  Sterimol/L: 15.3356 
 
 Surface and Volume Properties
  Accessible surface: 547.749  Positive charged surface: 259.011  Negative charged surface: 288.738  Volume: 321.375
  Hydrophobic surface: 259.202  Hydrophilic surface: 288.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01725870
FDA-ZINC03782807