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ENAMINE-ZINC04890746

 MMsINC code: MMs01562111
Type: Neutral
Formula: C20H17F3N2O4
SMILES:   Fc1c(F)c(F)ccc1NC(=O)C(OC(=O)c1ccc(N2CCCC2=O)cc1)C
InChI:   InChI=1/C20H17F3N2O4/c1-11(19(27)24-15-9-8-14(21)17(22)18(15)23)29-20(28)12-4-6-13(7-5-12)25-10-2-3-16(25)26/h4-9,11H,2-3,10H2,1H3,(H,24,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.36 g/mol  logS: -5.30382  SlogP: 3.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243268  Sterimol/B1: 2.271  Sterimol/B2: 2.39027  Sterimol/B3: 4.42931
  Sterimol/B4: 7.39033  Sterimol/L: 20.5672 
 
 Surface and Volume Properties
  Accessible surface: 647.783  Positive charged surface: 354.553  Negative charged surface: 293.23  Volume: 342.875
  Hydrophobic surface: 524.763  Hydrophilic surface: 123.02
 
 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.