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PUBCHEM-ZINC06856039

MMsINC code: MMs03876037

Type: Neutral
Formula: C19H17NO4
SMILES:   O(CC=C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(O)=O
InChI:   InChI=1/C19H17NO4/c1-2-12-24-16-10-8-14(9-11-16)13-17(19(22)23)20-18(21)15-6-4-3-5-7-15/h2-11,13H,1,12H2,(H,20,21)(H,22,23)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -4.41273  SlogP: 3.1069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435268  Sterimol/B1: 3.00598  Sterimol/B2: 3.48258  Sterimol/B3: 5.06591
  Sterimol/B4: 7.85537  Sterimol/L: 15.303 
 
 Surface and Volume Properties
  Accessible surface: 581.576  Positive charged surface: 316.004  Negative charged surface: 265.572  Volume: 311.125
  Hydrophobic surface: 393.222  Hydrophilic surface: 188.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03876038
PUBCHEM-ZINC06856039