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ANALYTICONDISCOVERY-ZINC05398424

 MMsINC code: MMs00036173
Type: Neutral
Formula: C18H22FN3O5
SMILES:   Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C)C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C18H22FN3O5/c1-11(18(26)27-3)20-16(24)15-10-21(7-8-22(15)12(2)23)17(25)13-5-4-6-14(19)9-13/h4-6,9,11,15H,7-8,10H2,1-3H3,(H,20,24)/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.388 g/mol  logS: -2.85073  SlogP: 0.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108334  Sterimol/B1: 2.49697  Sterimol/B2: 3.89189  Sterimol/B3: 4.95669
  Sterimol/B4: 8.69704  Sterimol/L: 15.3507 
 
 Surface and Volume Properties
  Accessible surface: 632.985  Positive charged surface: 414.054  Negative charged surface: 218.931  Volume: 338.625
  Hydrophobic surface: 501.199  Hydrophilic surface: 131.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.