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PUBCHEM-ZINC03104471

 MMsINC code: MMs02994289
Type: Neutral
Formula: C17H15Cl2F3N2O2
SMILES:   Clc1cc(cnc1Oc1cc(NC(=O)C(CCl)(C)C)ccc1)C(F)(F)F
InChI:   InChI=1/C17H15Cl2F3N2O2/c1-16(2,9-18)15(25)24-11-4-3-5-12(7-11)26-14-13(19)6-10(8-23-14)17(20,21)22/h3-8H,9H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.219 g/mol  logS: -5.26438  SlogP: 6.0611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802234  Sterimol/B1: 3.03283  Sterimol/B2: 4.66468  Sterimol/B3: 4.81918
  Sterimol/B4: 5.66852  Sterimol/L: 16.7212 
 
 Surface and Volume Properties
  Accessible surface: 618.736  Positive charged surface: 268.283  Negative charged surface: 350.452  Volume: 329.25
  Hydrophobic surface: 390.831  Hydrophilic surface: 227.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.