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PUBCHEM-ZINC05821418

MMsINC code: MMs03400464

Type: Neutral
Formula: C18H18O3
SMILES:   O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CCCC
InChI:   InChI=1/C18H18O3/c1-2-3-13-21-18(20)16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -4.88362  SlogP: 3.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174674  Sterimol/B1: 2.52593  Sterimol/B2: 2.98117  Sterimol/B3: 3.06392
  Sterimol/B4: 6.82174  Sterimol/L: 18.6102 
 
 Surface and Volume Properties
  Accessible surface: 557.958  Positive charged surface: 338.911  Negative charged surface: 219.047  Volume: 285.625
  Hydrophobic surface: 460.375  Hydrophilic surface: 97.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.