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ASINEX-ZINC00838229

 MMsINC code: MMs00187307
Type: Neutral
Formula: C20H18N2O5
SMILES:   o1c2c(cc1)c(OC)c(-c1n[nH]c(c1)-c1ccc(OC)cc1)c(O)c2OC
InChI:   InChI=1/C20H18N2O5/c1-24-12-6-4-11(5-7-12)14-10-15(22-21-14)16-17(23)20(26-3)19-13(8-9-27-19)18(16)25-2/h4-10,23H,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -5.8458  SlogP: 4.2213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130451  Sterimol/B1: 2.46263  Sterimol/B2: 2.80049  Sterimol/B3: 4.98991
  Sterimol/B4: 7.19303  Sterimol/L: 19.1734 
 
 Surface and Volume Properties
  Accessible surface: 616.578  Positive charged surface: 420.765  Negative charged surface: 191.239  Volume: 337.5
  Hydrophobic surface: 504.654  Hydrophilic surface: 111.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.