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PEAKDALE-ZINC00337078

 MMsINC code: MMs02609061
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(c1ccccc1C=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H12N2O4/c1-17-11-7-12(18-2)15-13(14-11)19-10-6-4-3-5-9(10)8-16/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.40158  SlogP: 2.0986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164602  Sterimol/B1: 2.52379  Sterimol/B2: 4.40313  Sterimol/B3: 4.42591
  Sterimol/B4: 6.82246  Sterimol/L: 13.9249 
 
 Surface and Volume Properties
  Accessible surface: 473.892  Positive charged surface: 330.118  Negative charged surface: 143.773  Volume: 238.25
  Hydrophobic surface: 366.395  Hydrophilic surface: 107.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.