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PEAKDALE-ZINC01496690

 MMsINC code: MMs02610111
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(c1cccc(C)c1C=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C14H14N2O4/c1-9-5-4-6-11(10(9)8-17)20-14-15-12(18-2)7-13(16-14)19-3/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -3.8755  SlogP: 2.40702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17357  Sterimol/B1: 2.35214  Sterimol/B2: 2.8439  Sterimol/B3: 5.78148
  Sterimol/B4: 6.75377  Sterimol/L: 14.0922 
 
 Surface and Volume Properties
  Accessible surface: 491.103  Positive charged surface: 354.692  Negative charged surface: 136.411  Volume: 255.375
  Hydrophobic surface: 397.934  Hydrophilic surface: 93.169
 
 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.