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CHEMDIV-ZINC06872648

 MMsINC code: MMs01050165
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2502 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: 0.018177  Sterimol/B1: 1.9922  Sterimol/B2: 3.1051  Sterimol/B3: 3.12734
  Sterimol/B4: 7.66392  Sterimol/L: 19.9037 
 
 Surface and Volume Properties
  Accessible surface: 605.484  Positive charged surface: 377.059  Negative charged surface: 228.425  Volume: 315.25
  Hydrophobic surface: 486.007  Hydrophilic surface: 119.477
 
 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.