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COMGENEX-ZINC06837762

MMsINC code: MMs01215967

Type: Neutral
Formula: C16H21F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)\N=C(/OCCOC)\NC(CC)C
InChI:   InChI=1/C16H21F3N2O3/c1-4-11(2)20-15(24-10-9-23-3)21-14(22)12-5-7-13(8-6-12)16(17,18)19/h5-8,11H,4,9-10H2,1-3H3,(H,20,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.349 g/mol  logS: -4.14529  SlogP: 3.5642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129765  Sterimol/B1: 2.17346  Sterimol/B2: 2.54363  Sterimol/B3: 6.15493
  Sterimol/B4: 8.36323  Sterimol/L: 15.8597 
 
 Surface and Volume Properties
  Accessible surface: 617.824  Positive charged surface: 375.68  Negative charged surface: 242.144  Volume: 315.25
  Hydrophobic surface: 422.399  Hydrophilic surface: 195.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.