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ASINEX-ZINC00301604

MMsINC code: MMs00113960

Type: Neutral
Formula: C14H14N2O4
SMILES:   O(c1ccc(cc1)C(OC)=O)c1nc(cc(OC)n1)C
InChI:   InChI=1/C14H14N2O4/c1-9-8-12(18-2)16-14(15-9)20-11-6-4-10(5-7-11)13(17)19-3/h4-8H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -3.72895  SlogP: 2.37252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613294  Sterimol/B1: 2.82895  Sterimol/B2: 2.85078  Sterimol/B3: 4.04847
  Sterimol/B4: 6.40361  Sterimol/L: 16.2627 
 
 Surface and Volume Properties
  Accessible surface: 510.452  Positive charged surface: 361.872  Negative charged surface: 148.579  Volume: 254.875
  Hydrophobic surface: 423.598  Hydrophilic surface: 86.854
 
 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.