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ASINEX-ZINC00126129

MMsINC code: MMs00079234

Type: Neutral
Formula: C18H15NO4
SMILES:   O1\C(\N=C(c2cc(OC)ccc2)C1=O)=C/c1ccc(OC)cc1
InChI:   InChI=1/C18H15NO4/c1-21-14-8-6-12(7-9-14)10-16-19-17(18(20)23-16)13-4-3-5-15(11-13)22-2/h3-11H,1-2H3/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -5.15777  SlogP: 3.0483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00429931  Sterimol/B1: 2.46566  Sterimol/B2: 2.46834  Sterimol/B3: 3.98242
  Sterimol/B4: 4.67952  Sterimol/L: 19.5442 
 
 Surface and Volume Properties
  Accessible surface: 567.395  Positive charged surface: 366.378  Negative charged surface: 201.016  Volume: 289.5
  Hydrophobic surface: 472.275  Hydrophilic surface: 95.12
 
 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.