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PUBCHEM-ZINC03602082

 MMsINC code: MMs03019174
Type: Neutral
Formula: C12H18O3
SMILES:   O(CC(O)COC(C)C)c1ccccc1
InChI:   InChI=1/C12H18O3/c1-10(2)14-8-11(13)9-15-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -2.02978  SlogP: 1.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448494  Sterimol/B1: 2.35299  Sterimol/B2: 2.6702  Sterimol/B3: 3.90321
  Sterimol/B4: 4.9191  Sterimol/L: 15.7918 
 
 Surface and Volume Properties
  Accessible surface: 475.497  Positive charged surface: 314.286  Negative charged surface: 161.211  Volume: 220.5
  Hydrophobic surface: 376.579  Hydrophilic surface: 98.918
 
 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.