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PUBCHEM-ZINC06440125

 MMsINC code: MMs03730725
Type: Neutral
Formula: C21H25FN2O3
SMILES:   Fc1cccc(NC(=O)C(NC(OCc2ccccc2)=O)C(CC)C)c1C
InChI:   InChI=1/C21H25FN2O3/c1-4-14(2)19(20(25)23-18-12-8-11-17(22)15(18)3)24-21(26)27-13-16-9-6-5-7-10-16/h5-12,14,19H,4,13H2,1-3H3,(H,23,25)(H,24,26)/t14-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.44 g/mol  logS: -5.30568  SlogP: 4.68012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948341  Sterimol/B1: 2.57322  Sterimol/B2: 4.60049  Sterimol/B3: 6.03418
  Sterimol/B4: 6.61977  Sterimol/L: 18.6935 
 
 Surface and Volume Properties
  Accessible surface: 649.099  Positive charged surface: 390.144  Negative charged surface: 258.956  Volume: 361.625
  Hydrophobic surface: 550.392  Hydrophilic surface: 98.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.