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PUBCHEM-ZINC00383674

MMsINC code: MMs02668473

Type: Neutral
Formula: C17H17FO2
SMILES:   Fc1ccc(cc1)C(Oc1cc(ccc1C)C(C)C)=O
InChI:   InChI=1/C17H17FO2/c1-11(2)14-5-4-12(3)16(10-14)20-17(19)13-6-8-15(18)9-7-13/h4-11H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.319 g/mol  logS: -5.45875  SlogP: 4.47672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896153  Sterimol/B1: 2.45319  Sterimol/B2: 3.7707  Sterimol/B3: 3.79257
  Sterimol/B4: 6.46443  Sterimol/L: 15.7519 
 
 Surface and Volume Properties
  Accessible surface: 516.593  Positive charged surface: 295.513  Negative charged surface: 221.081  Volume: 268
  Hydrophobic surface: 451.423  Hydrophilic surface: 65.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.