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PUBCHEM-ZINC00394571

 MMsINC code: MMs02672740
Type: Neutral
Formula: C12H18O3
SMILES:   O(CC)c1cc(OCC)ccc1OCC
InChI:   InChI=1/C12H18O3/c1-4-13-10-7-8-11(14-5-2)12(9-10)15-6-3/h7-9H,4-6H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -2.51765  SlogP: 2.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294442  Sterimol/B1: 2.37532  Sterimol/B2: 2.37594  Sterimol/B3: 4.86962
  Sterimol/B4: 6.69645  Sterimol/L: 13.7051 
 
 Surface and Volume Properties
  Accessible surface: 480.437  Positive charged surface: 354.943  Negative charged surface: 125.494  Volume: 220.125
  Hydrophobic surface: 392.388  Hydrophilic surface: 88.049
 
 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.