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PUBCHEM-ZINC00216917

 MMsINC code: MMs02641040
Type: Neutral
Formula: C13H18O4
SMILES:   O1CC1COc1ccc(cc1OC)C(O)CC
InChI:   InChI=1/C13H18O4/c1-3-11(14)9-4-5-12(13(6-9)15-2)17-8-10-7-16-10/h4-6,10-11,14H,3,7-8H2,1-2H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.283 g/mol  logS: -2.07712  SlogP: 2.0117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425394  Sterimol/B1: 2.45686  Sterimol/B2: 2.7899  Sterimol/B3: 3.87263
  Sterimol/B4: 7.0824  Sterimol/L: 15.3521 
 
 Surface and Volume Properties
  Accessible surface: 486.929  Positive charged surface: 330.034  Negative charged surface: 156.894  Volume: 236.625
  Hydrophobic surface: 385.835  Hydrophilic surface: 101.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.