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ENAMINE-ZINC06852050

 MMsINC code: MMs01706701
Type: Neutral
Formula: C17H17N3O7
SMILES:   o1c(nnc1COC(=O)c1onc(c1)C)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C17H17N3O7/c1-9-5-13(27-20-9)17(21)25-8-14-18-19-16(26-14)10-6-11(22-2)15(24-4)12(7-10)23-3/h5-7H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.337 g/mol  logS: -4.59716  SlogP: 2.68222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520543  Sterimol/B1: 2.46912  Sterimol/B2: 5.63598  Sterimol/B3: 5.64784
  Sterimol/B4: 5.64855  Sterimol/L: 20.1878 
 
 Surface and Volume Properties
  Accessible surface: 665.444  Positive charged surface: 460.021  Negative charged surface: 205.424  Volume: 330.375
  Hydrophobic surface: 493.466  Hydrophilic surface: 171.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.