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ANALYTICONDISCOVERY-ZINC05414887

 MMsINC code: MMs00037073
Type: Neutral
Formula: C17H21F3N2O3
SMILES:   FC(F)(F)c1cc(NC(=O)N2CC(CC)C(CC2)CC(O)=O)ccc1
InChI:   InChI=1/C17H21F3N2O3/c1-2-11-10-22(7-6-12(11)8-15(23)24)16(25)21-14-5-3-4-13(9-14)17(18,19)20/h3-5,9,11-12H,2,6-8,10H2,1H3,(H,21,25)(H,23,24)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.36 g/mol  logS: -3.60221  SlogP: 4.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646732  Sterimol/B1: 2.06038  Sterimol/B2: 2.80112  Sterimol/B3: 4.50942
  Sterimol/B4: 7.42853  Sterimol/L: 17.0356 
 
 Surface and Volume Properties
  Accessible surface: 569.722  Positive charged surface: 313.488  Negative charged surface: 256.234  Volume: 312.5
  Hydrophobic surface: 325.863  Hydrophilic surface: 243.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00037074
ANALYTICONDISCOVERY-ZINC05414887