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PUBCHEM-ZINC00632427

 MMsINC code: MMs02716350
Type: Ionized
Formula: C19H14NO6-
SMILES:   O=C1N(CCC(OCc2ccccc2)=O)C(=O)c2c1cc(cc2)C(=O)[O-]
InChI:   InChI=1/C19H15NO6/c21-16(26-11-12-4-2-1-3-5-12)8-9-20-17(22)14-7-6-13(19(24)25)10-15(14)18(20)23/h1-7,10H,8-9,11H2,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.322 g/mol  logS: -4.22257  SlogP: 1.046  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631951  Sterimol/B1: 2.7719  Sterimol/B2: 3.84406  Sterimol/B3: 4.99117
  Sterimol/B4: 6.12797  Sterimol/L: 19.334 
 
 Surface and Volume Properties
  Accessible surface: 604.896  Positive charged surface: 307.002  Negative charged surface: 297.894  Volume: 315.25
  Hydrophobic surface: 395.353  Hydrophilic surface: 209.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02716349
PUBCHEM-ZINC00632427