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PUBCHEM-ZINC00027029

 MMsINC code: MMs02627022
Type: Neutral
Formula: C17H16FNO2
SMILES:   Fc1cc2c(NC(=O)C(C(C)C)=C2OC#CC2CC2)cc1
InChI:   InChI=1/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.318 g/mol  logS: -5.4724  SlogP: 3.53241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117771  Sterimol/B1: 2.36112  Sterimol/B2: 2.55841  Sterimol/B3: 4.54217
  Sterimol/B4: 9.73981  Sterimol/L: 12.8727 
 
 Surface and Volume Properties
  Accessible surface: 533.009  Positive charged surface: 331.186  Negative charged surface: 201.823  Volume: 276.125
  Hydrophobic surface: 397.847  Hydrophilic surface: 135.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.