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PUBCHEM-ZINC05335342

MMsINC code: MMs03243226

Type: Neutral
Formula: C15H24O3
SMILES:   O(C(CC(OCC)OCC)c1ccccc1)CC
InChI:   InChI=1/C15H24O3/c1-4-16-14(13-10-8-7-9-11-13)12-15(17-5-2)18-6-3/h7-11,14-15H,4-6,12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -2.85049  SlogP: 3.6489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239474  Sterimol/B1: 2.23195  Sterimol/B2: 2.55701  Sterimol/B3: 6.93258
  Sterimol/B4: 7.65878  Sterimol/L: 14.2861 
 
 Surface and Volume Properties
  Accessible surface: 542.874  Positive charged surface: 381.174  Negative charged surface: 161.699  Volume: 276.125
  Hydrophobic surface: 458.309  Hydrophilic surface: 84.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.