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PUBCHEM-ZINC05859041

 MMsINC code: MMs03421363
Type: Neutral
Formula: C12H18O3
SMILES:   O(CCOCCOCC)c1ccccc1
InChI:   InChI=1/C12H18O3/c1-2-13-8-9-14-10-11-15-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -2.04775  SlogP: 2.1185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100574  Sterimol/B1: 2.27171  Sterimol/B2: 2.64105  Sterimol/B3: 4.7574
  Sterimol/B4: 6.5098  Sterimol/L: 14.5743 
 
 Surface and Volume Properties
  Accessible surface: 497.834  Positive charged surface: 371.505  Negative charged surface: 126.329  Volume: 223.25
  Hydrophobic surface: 460.606  Hydrophilic surface: 37.228
 
 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.