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CHEMDIV-ZINC06872668

 MMsINC code: MMs01050167
Type: Neutral
Formula: C18H19FN2O4
SMILES:   Fc1ccc(cc1)-c1noc(c1)C(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C18H19FN2O4/c1-2-24-18(23)13-4-3-9-21(11-13)17(22)16-10-15(20-25-16)12-5-7-14(19)8-6-12/h5-8,10,13H,2-4,9,11H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.358 g/mol  logS: -3.95869  SlogP: 2.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182745  Sterimol/B1: 2.05166  Sterimol/B2: 2.51229  Sterimol/B3: 3.50921
  Sterimol/B4: 7.68351  Sterimol/L: 19.8823 
 
 Surface and Volume Properties
  Accessible surface: 605.001  Positive charged surface: 376.465  Negative charged surface: 228.537  Volume: 315.875
  Hydrophobic surface: 484.913  Hydrophilic surface: 120.088
 
 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.