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IBS-ZINC00518559

 MMsINC code: MMs01744069
Type: Neutral
Formula: C17H13NO4
SMILES:   O1CCOc2c1cc(cc2)-c1conc1-c1ccccc1O
InChI:   InChI=1/C17H13NO4/c19-14-4-2-1-3-12(14)17-13(10-22-18-17)11-5-6-15-16(9-11)21-8-7-20-15/h1-6,9-10,19H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.294 g/mol  logS: -4.74044  SlogP: 3.4854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092766  Sterimol/B1: 2.097  Sterimol/B2: 2.80827  Sterimol/B3: 5.04499
  Sterimol/B4: 7.63199  Sterimol/L: 14.0185 
 
 Surface and Volume Properties
  Accessible surface: 502.98  Positive charged surface: 305.221  Negative charged surface: 197.758  Volume: 271
  Hydrophobic surface: 417.545  Hydrophilic surface: 85.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.