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KEYORGANICS-ZINC01404442

 MMsINC code: MMs02108715
Type: Neutral
Formula: C20H17F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)C1N=C(N=C(O)C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C20H17F3N2O3/c1-2-28-19(27)15-16(12-8-10-14(11-9-12)20(21,22)23)24-17(25-18(15)26)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,24,25,26)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.361 g/mol  logS: -5.39628  SlogP: 4.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156012  Sterimol/B1: 2.42757  Sterimol/B2: 4.03921  Sterimol/B3: 4.25903
  Sterimol/B4: 11.3422  Sterimol/L: 15.3632 
 
 Surface and Volume Properties
  Accessible surface: 633.818  Positive charged surface: 325.267  Negative charged surface: 308.551  Volume: 337.75
  Hydrophobic surface: 422.724  Hydrophilic surface: 211.094
 
 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.