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PUBCHEM-ZINC05759079

MMsINC code: MMs03373125

Type: Neutral
Formula: C13H18O3
SMILES:   O(CC(OCCC(C)C)=O)c1ccccc1
InChI:   InChI=1/C13H18O3/c1-11(2)8-9-15-13(14)10-16-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.40285  SlogP: 2.6547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214909  Sterimol/B1: 2.46406  Sterimol/B2: 2.92909  Sterimol/B3: 3.55969
  Sterimol/B4: 4.78308  Sterimol/L: 17.2332 
 
 Surface and Volume Properties
  Accessible surface: 488.113  Positive charged surface: 320.296  Negative charged surface: 167.817  Volume: 234.375
  Hydrophobic surface: 396.307  Hydrophilic surface: 91.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.