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ASINEX-ZINC00266295

 MMsINC code: MMs00103132
Type: Neutral
Formula: C13H13NO4
SMILES:   o1nc(cc1C(OCC)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C13H13NO4/c1-3-17-13(15)12-8-11(14-18-12)9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -3.33865  SlogP: 2.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00728583  Sterimol/B1: 2.37548  Sterimol/B2: 2.37722  Sterimol/B3: 3.86062
  Sterimol/B4: 3.89326  Sterimol/L: 18.2005 
 
 Surface and Volume Properties
  Accessible surface: 487.689  Positive charged surface: 309.708  Negative charged surface: 177.981  Volume: 234.25
  Hydrophobic surface: 380.498  Hydrophilic surface: 107.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.