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CHEMSTAR-ZINC04208112

 MMsINC code: MMs01111626
Type: Neutral
Formula: C19H17ClF4N2O4
SMILES:   Clc1cc(NC(=O)NC(Oc2ccc(cc2)CC)(C(OC)=O)C(F)(F)F)ccc1F
InChI:   InChI=1/C19H17ClF4N2O4/c1-3-11-4-7-13(8-5-11)30-18(16(27)29-2,19(22,23)24)26-17(28)25-12-6-9-15(21)14(20)10-12/h4-10H,3H2,1-2H3,(H2,25,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.8 g/mol  logS: -6.83844  SlogP: 5.09347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136015  Sterimol/B1: 4.00597  Sterimol/B2: 4.65658  Sterimol/B3: 4.96852
  Sterimol/B4: 7.75177  Sterimol/L: 16.8391 
 
 Surface and Volume Properties
  Accessible surface: 660.886  Positive charged surface: 329.968  Negative charged surface: 330.918  Volume: 358.75
  Hydrophobic surface: 500.639  Hydrophilic surface: 160.247
 
 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.