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CHEMBRIDGE-ZINC00288950

 MMsINC code: MMs00601772
Type: Neutral
Formula: C12H14O4
SMILES:   O(CC)c1ccc(cc1)C(=O)COC(=O)C
InChI:   InChI=1/C12H14O4/c1-3-15-11-6-4-10(5-7-11)12(14)8-16-9(2)13/h4-7H,3,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.48291  SlogP: 1.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012513  Sterimol/B1: 2.37517  Sterimol/B2: 2.37592  Sterimol/B3: 2.94809
  Sterimol/B4: 5.24971  Sterimol/L: 16.3107 
 
 Surface and Volume Properties
  Accessible surface: 467.732  Positive charged surface: 287.368  Negative charged surface: 180.364  Volume: 215
  Hydrophobic surface: 349.862  Hydrophilic surface: 117.87
 
 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.