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PUBCHEM-ZINC05863589

 MMsINC code: MMs03422918
Type: Neutral
Formula: C13H20O3
SMILES:   O(CC)c1cc(OC(C)C)ccc1OCC
InChI:   InChI=1/C13H20O3/c1-5-14-12-8-7-11(16-10(3)4)9-13(12)15-6-2/h7-10H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.3 g/mol  logS: -2.84486  SlogP: 3.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540201  Sterimol/B1: 2.56539  Sterimol/B2: 3.1719  Sterimol/B3: 3.38141
  Sterimol/B4: 9.2059  Sterimol/L: 13.3734 
 
 Surface and Volume Properties
  Accessible surface: 500.963  Positive charged surface: 362.943  Negative charged surface: 138.019  Volume: 237.5
  Hydrophobic surface: 395.122  Hydrophilic surface: 105.841
 
 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.