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PEAKDALE-ZINC01744055

 MMsINC code: MMs02615641
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(c1cccc(CCCC)c1C=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C17H20N2O4/c1-4-5-7-12-8-6-9-14(13(12)11-20)23-17-18-15(21-2)10-16(19-17)22-3/h6,8-11H,4-5,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -5.42116  SlogP: 3.44117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115979  Sterimol/B1: 3.15941  Sterimol/B2: 3.29519  Sterimol/B3: 4.81835
  Sterimol/B4: 7.26171  Sterimol/L: 16.2023 
 
 Surface and Volume Properties
  Accessible surface: 577.129  Positive charged surface: 430.753  Negative charged surface: 146.376  Volume: 306.75
  Hydrophobic surface: 465.126  Hydrophilic surface: 112.003
 
 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.