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MAYBRIDGE-ZINC04390538

 MMsINC code: MMs02174161
Type: Neutral
Formula: C21H23F3N2O3
SMILES:   FC(F)(F)Oc1ccc(cc1)/C(=N/OC(=O)C(C)c1ccc(cc1)CC(C)C)/N
InChI:   InChI=1/C21H23F3N2O3/c1-13(2)12-15-4-6-16(7-5-15)14(3)20(27)29-26-19(25)17-8-10-18(11-9-17)28-21(22,23)24/h4-11,13-14H,12H2,1-3H3,(H2,25,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.42 g/mol  logS: -7.40038  SlogP: 5.17077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030097  Sterimol/B1: 3.08021  Sterimol/B2: 3.35624  Sterimol/B3: 3.83729
  Sterimol/B4: 8.26928  Sterimol/L: 19.2324 
 
 Surface and Volume Properties
  Accessible surface: 685.311  Positive charged surface: 372.916  Negative charged surface: 312.395  Volume: 370.25
  Hydrophobic surface: 418.282  Hydrophilic surface: 267.029
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.