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ASINEX-ZINC00037359

 MMsINC code: MMs00061847
Type: Neutral
Formula: C18H18N2O4
SMILES:   O1c2n(nc(c2C(C)=C(CC(OCC)=O)C1=O)C)-c1ccccc1
InChI:   InChI=1/C18H18N2O4/c1-4-23-15(21)10-14-11(2)16-12(3)19-20(17(16)24-18(14)22)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.50685  SlogP: 2.82642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632932  Sterimol/B1: 2.71531  Sterimol/B2: 3.22551  Sterimol/B3: 4.32028
  Sterimol/B4: 7.0849  Sterimol/L: 17.37 
 
 Surface and Volume Properties
  Accessible surface: 581.332  Positive charged surface: 337.806  Negative charged surface: 243.526  Volume: 307.875
  Hydrophobic surface: 469.603  Hydrophilic surface: 111.729
 
 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.