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PUBCHEM-ZINC01258141

 MMsINC code: MMs02791938
Type: Neutral
Formula: C18H20O2
SMILES:   OC(=O)CCc1ccc(cc1)-c1cc(ccc1)CCC
InChI:   InChI=1/C18H20O2/c1-2-4-15-5-3-6-17(13-15)16-10-7-14(8-11-16)9-12-18(19)20/h3,5-8,10-11,13H,2,4,9,12H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.356 g/mol  logS: -5.22841  SlogP: 4.32324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301904  Sterimol/B1: 2.33158  Sterimol/B2: 2.67751  Sterimol/B3: 3.41316
  Sterimol/B4: 7.41897  Sterimol/L: 17.9835 
 
 Surface and Volume Properties
  Accessible surface: 543.586  Positive charged surface: 320.564  Negative charged surface: 212.665  Volume: 283.875
  Hydrophobic surface: 422.327  Hydrophilic surface: 121.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02791939
PUBCHEM-ZINC01258141