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ANALYTICONDISCOVERY-ZINC05398137

 MMsINC code: MMs00036131
Type: Neutral
Formula: C19H24FN3O6
SMILES:   Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)COC)C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C19H24FN3O6/c1-12(19(27)29-3)21-17(25)15-10-22(7-8-23(15)16(24)11-28-2)18(26)13-5-4-6-14(20)9-13/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,21,25)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.414 g/mol  logS: -2.98601  SlogP: -0.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105478  Sterimol/B1: 2.26448  Sterimol/B2: 3.20966  Sterimol/B3: 4.90469
  Sterimol/B4: 10.2889  Sterimol/L: 14.5829 
 
 Surface and Volume Properties
  Accessible surface: 676.979  Positive charged surface: 479.513  Negative charged surface: 197.467  Volume: 365.625
  Hydrophobic surface: 539.463  Hydrophilic surface: 137.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.