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NCID-ZINC01588231

 MMsINC code: MMs02243846
Type: Neutral
Formula: C20H16N2O4
SMILES:   o1nc(cc1-c1ccc(OC)cc1)-c1noc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H16N2O4/c1-23-15-7-3-13(4-8-15)19-11-17(21-25-19)18-12-20(26-22-18)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -5.93268  SlogP: 4.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00208751  Sterimol/B1: 2.3766  Sterimol/B2: 2.37856  Sterimol/B3: 3.37921
  Sterimol/B4: 5.17188  Sterimol/L: 23.1156 
 
 Surface and Volume Properties
  Accessible surface: 624.919  Positive charged surface: 378.861  Negative charged surface: 246.058  Volume: 327.125
  Hydrophobic surface: 542.756  Hydrophilic surface: 82.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.