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PUBCHEM-ZINC06133169

 MMsINC code: MMs03553485
Type: Neutral
Formula: C17H17FN2O3
SMILES:   FC1=CN(C2OCCC2)C(=O)N(C\C=C/c2ccccc2)C1=O
InChI:   InChI=1/C17H17FN2O3/c18-14-12-20(15-9-5-11-23-15)17(22)19(16(14)21)10-4-8-13-6-2-1-3-7-13/h1-4,6-8,12,15H,5,9-11H2/b8-4-/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.332 g/mol  logS: -3.43978  SlogP: 3.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130378  Sterimol/B1: 2.38048  Sterimol/B2: 3.58505  Sterimol/B3: 5.53708
  Sterimol/B4: 6.97343  Sterimol/L: 13.0722 
 
 Surface and Volume Properties
  Accessible surface: 520.812  Positive charged surface: 320.589  Negative charged surface: 200.223  Volume: 289.875
  Hydrophobic surface: 442.767  Hydrophilic surface: 78.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.