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CHEMDIV-ZINC06876439

 MMsINC code: MMs01051518
Type: Neutral
Formula: C17H21FN2O3
SMILES:   Fc1ccc(cc1)-c1onc(c1)COCC(=O)N(CCCC)C
InChI:   InChI=1/C17H21FN2O3/c1-3-4-9-20(2)17(21)12-22-11-15-10-16(23-19-15)13-5-7-14(18)8-6-13/h5-8,10H,3-4,9,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.364 g/mol  logS: -4.10129  SlogP: 3.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262537  Sterimol/B1: 2.12462  Sterimol/B2: 2.33077  Sterimol/B3: 4.20297
  Sterimol/B4: 7.79638  Sterimol/L: 18.0706 
 
 Surface and Volume Properties
  Accessible surface: 606.091  Positive charged surface: 394.499  Negative charged surface: 211.592  Volume: 310.75
  Hydrophobic surface: 517.451  Hydrophilic surface: 88.64
 
 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.