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PUBCHEM-ZINC06905046

 MMsINC code: MMs03895823
Type: Neutral
Formula: C17H14N2O6
SMILES:   O1c2cc(ccc2OC1)\C=C\C(=O)C=1C(=O)NC(=O)N(CC=C)C=1O
InChI:   InChI=1/C17H14N2O6/c1-2-7-19-16(22)14(15(21)18-17(19)23)11(20)5-3-10-4-6-12-13(8-10)25-9-24-12/h2-6,8,22H,1,7,9H2,(H,18,21,23)/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.307 g/mol  logS: -3.33634  SlogP: 1.505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0217216  Sterimol/B1: 2.49916  Sterimol/B2: 3.77787  Sterimol/B3: 3.82881
  Sterimol/B4: 4.47172  Sterimol/L: 19.3649 
 
 Surface and Volume Properties
  Accessible surface: 564.725  Positive charged surface: 338.884  Negative charged surface: 225.842  Volume: 296.5
  Hydrophobic surface: 297.7  Hydrophilic surface: 267.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.