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ASINEX-ZINC04957212

MMsINC code: MMs00413169

Type: Neutral
Formula: C17H15NO4
SMILES:   O1c2cc(N\C=C\C(=O)c3cc(OC)ccc3)ccc2OC1
InChI:   InChI=1/C17H15NO4/c1-20-14-4-2-3-12(9-14)15(19)7-8-18-13-5-6-16-17(10-13)22-11-21-16/h2-10,18H,11H2,1H3/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.2483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -3.55864  SlogP: 3.2324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00381332  Sterimol/B1: 2.37977  Sterimol/B2: 2.73743  Sterimol/B3: 3.4199
  Sterimol/B4: 5.08675  Sterimol/L: 20.0365 
 
 Surface and Volume Properties
  Accessible surface: 548.522  Positive charged surface: 339.764  Negative charged surface: 208.758  Volume: 277.875
  Hydrophobic surface: 429.51  Hydrophilic surface: 119.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00413170
ASINEX-ZINC04957212