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ASINEX-ZINC00288916

MMsINC code: MMs00109901

Type: Neutral
Formula: C11H14O4
SMILES:   O(CC(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H14O4/c1-3-14-11(12)8-15-10-6-4-9(13-2)5-7-10/h4-7H,3,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -2.22102  SlogP: 1.6371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131761  Sterimol/B1: 2.25898  Sterimol/B2: 2.37465  Sterimol/B3: 2.37596
  Sterimol/B4: 5.43734  Sterimol/L: 16.5204 
 
 Surface and Volume Properties
  Accessible surface: 459.708  Positive charged surface: 319.947  Negative charged surface: 139.761  Volume: 205.25
  Hydrophobic surface: 373.817  Hydrophilic surface: 85.891
 
 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.