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IBS-ZINC05343050

 MMsINC code: MMs01940448
Type: Neutral
Formula: C17H14N2O6
SMILES:   O1c2cc(ccc2OC1)\C=C\C(=O)C=1C(=O)N(CC=C)C(=O)NC=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/h2-6,8,21H,1,7,9H2,(H,18,23)/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1943 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: 0.0191736  Sterimol/B1: 2.097  Sterimol/B2: 2.4198  Sterimol/B3: 3.65559
  Sterimol/B4: 8.69101  Sterimol/L: 17.0468 
 
 Surface and Volume Properties
  Accessible surface: 567.443  Positive charged surface: 343.709  Negative charged surface: 223.735  Volume: 297.125
  Hydrophobic surface: 301.588  Hydrophilic surface: 265.855
 
 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.