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CHEMSTAR-ZINC04015597

 MMsINC code: MMs01086971
Type: Neutral
Formula: C20H20ClF3N2O4
SMILES:   Clc1ccc(NC(=O)N(CC)c2ccc(cc2)C(O)(C(OCC)=O)C(F)(F)F)cc1
InChI:   InChI=1/C20H20ClF3N2O4/c1-3-26(18(28)25-15-9-7-14(21)8-10-15)16-11-5-13(6-12-16)19(29,20(22,23)24)17(27)30-4-2/h5-12,29H,3-4H2,1-2H3,(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.837 g/mol  logS: -5.79695  SlogP: 5.4428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0464309  Sterimol/B1: 2.51391  Sterimol/B2: 3.21567  Sterimol/B3: 4.08933
  Sterimol/B4: 8.15411  Sterimol/L: 21.0957 
 
 Surface and Volume Properties
  Accessible surface: 690.963  Positive charged surface: 345.398  Negative charged surface: 345.565  Volume: 377.125
  Hydrophobic surface: 482.744  Hydrophilic surface: 208.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.