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ASINEX-ZINC00003767

 MMsINC code: MMs00059279
Type: Ionized
Formula: C19H16NO5-
SMILES:   o1nc(c(-c2ccc(OC)cc2)c1CC(=O)[O-])-c1ccc(OC)cc1
InChI:   InChI=1/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.339 g/mol  logS: -5.39779  SlogP: 2.31817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110628  Sterimol/B1: 2.45201  Sterimol/B2: 2.78393  Sterimol/B3: 4.4448
  Sterimol/B4: 10.2914  Sterimol/L: 15.5317 
 
 Surface and Volume Properties
  Accessible surface: 577.911  Positive charged surface: 358.571  Negative charged surface: 219.34  Volume: 316.25
  Hydrophobic surface: 452.471  Hydrophilic surface: 125.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00059278
ASINEX-ZINC00003767