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CHEMDIV-ZINC06876405

 MMsINC code: MMs01051484
Type: Neutral
Formula: C16H17FN2O3
SMILES:   Fc1ccc(cc1)-c1onc(c1)COCC(=O)N1CCCC1
InChI:   InChI=1/C16H17FN2O3/c17-13-5-3-12(4-6-13)15-9-14(18-22-15)10-21-11-16(20)19-7-1-2-8-19/h3-6,9H,1-2,7-8,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.321 g/mol  logS: -3.60947  SlogP: 2.8861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120595  Sterimol/B1: 2.66211  Sterimol/B2: 3.01908  Sterimol/B3: 4.22733
  Sterimol/B4: 5.28833  Sterimol/L: 18.1801 
 
 Surface and Volume Properties
  Accessible surface: 560.413  Positive charged surface: 353.842  Negative charged surface: 206.571  Volume: 280.875
  Hydrophobic surface: 487.308  Hydrophilic surface: 73.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.