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ASINEX-ZINC00266339

 MMsINC code: MMs00103150
Type: Neutral
Formula: C13H13NO5
SMILES:   o1nc(cc1C(OC)=O)-c1cc(OC)ccc1OC
InChI:   InChI=1/C13H13NO5/c1-16-8-4-5-11(17-2)9(6-8)10-7-12(19-14-10)13(15)18-3/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.249 g/mol  logS: -3.06182  SlogP: 2.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100588  Sterimol/B1: 2.37499  Sterimol/B2: 2.37659  Sterimol/B3: 2.53457
  Sterimol/B4: 8.68004  Sterimol/L: 15.4875 
 
 Surface and Volume Properties
  Accessible surface: 492.633  Positive charged surface: 357.174  Negative charged surface: 135.459  Volume: 241.125
  Hydrophobic surface: 407.99  Hydrophilic surface: 84.643
 
 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.