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PUBCHEM-ZINC00337003

 MMsINC code: MMs02658082
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(c1cc(ccc1)C=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H12N2O4/c1-17-11-7-12(18-2)15-13(14-11)19-10-5-3-4-9(6-10)8-16/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.028 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: 0.117298  Sterimol/B1: 2.52517  Sterimol/B2: 3.20404  Sterimol/B3: 4.4833
  Sterimol/B4: 7.03979  Sterimol/L: 14.5595 
 
 Surface and Volume Properties
  Accessible surface: 480.394  Positive charged surface: 344.264  Negative charged surface: 136.129  Volume: 238.375
  Hydrophobic surface: 360.644  Hydrophilic surface: 119.75
 
 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.