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ASINEX-ZINC01198872

 MMsINC code: MMs00230835
Type: Neutral
Formula: C13H17NO4
SMILES:   O1CCN(CC1)C(=O)COc1cc(OC)ccc1
InChI:   InChI=1/C13H17NO4/c1-16-11-3-2-4-12(9-11)18-10-13(15)14-5-7-17-8-6-14/h2-4,9H,5-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.8437  SlogP: 0.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254996  Sterimol/B1: 2.8539  Sterimol/B2: 3.22888  Sterimol/B3: 3.43048
  Sterimol/B4: 4.71532  Sterimol/L: 16.5476 
 
 Surface and Volume Properties
  Accessible surface: 485.526  Positive charged surface: 366.335  Negative charged surface: 119.191  Volume: 241.5
  Hydrophobic surface: 420.834  Hydrophilic surface: 64.692
 
 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.