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ASINEX-ZINC00235408

 MMsINC code: MMs00095560
Type: Neutral
Formula: C17H14N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(O)cc1O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H14N2O5/c1-23-17(22)10-2-5-12(6-3-10)24-15-9-18-19-16(15)13-7-4-11(20)8-14(13)21/h2-9,20-21H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.308 g/mol  logS: -3.65664  SlogP: 3.0668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385575  Sterimol/B1: 3.00486  Sterimol/B2: 3.94643  Sterimol/B3: 4.19015
  Sterimol/B4: 6.1464  Sterimol/L: 17.6708 
 
 Surface and Volume Properties
  Accessible surface: 570.004  Positive charged surface: 370.774  Negative charged surface: 199.23  Volume: 291.625
  Hydrophobic surface: 355.041  Hydrophilic surface: 214.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.