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PUBCHEM-ZINC06020902

 MMsINC code: MMs03496074
Type: Neutral
Formula: C12H18O3
SMILES:   O(CC(OCCCO)C)c1ccccc1
InChI:   InChI=1/C12H18O3/c1-11(14-9-5-8-13)10-15-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -1.90434  SlogP: 1.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871331  Sterimol/B1: 2.38603  Sterimol/B2: 2.55966  Sterimol/B3: 4.75524
  Sterimol/B4: 5.99591  Sterimol/L: 15.7601 
 
 Surface and Volume Properties
  Accessible surface: 474.567  Positive charged surface: 336.262  Negative charged surface: 138.305  Volume: 219.875
  Hydrophobic surface: 394.743  Hydrophilic surface: 79.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.