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PUBCHEM-ZINC00393105

MMsINC code: MMs02672444

Type: Neutral
Formula: C12H14O4
SMILES:   O1CCOC1c1cc(ccc1)C1OCCO1
InChI:   InChI=1/C12H14O4/c1-2-9(11-13-4-5-14-11)8-10(3-1)12-15-6-7-16-12/h1-3,8,11-12H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.9617  SlogP: 1.9684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393317  Sterimol/B1: 2.56441  Sterimol/B2: 2.95305  Sterimol/B3: 2.95615
  Sterimol/B4: 6.13821  Sterimol/L: 13.8976 
 
 Surface and Volume Properties
  Accessible surface: 441.375  Positive charged surface: 335.935  Negative charged surface: 105.439  Volume: 210.125
  Hydrophobic surface: 400.326  Hydrophilic surface: 41.049
 
 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.