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PUBCHEM-ZINC01989562

 MMsINC code: MMs02838160
Type: Neutral
Formula: C18H9Cl2F3N2O4
SMILES:   ClC1=C(Nc2ccc(cc2)C(O)=O)C(=O)N(C1=O)c1cc(ccc1Cl)C(F)(F)F
InChI:   InChI=1/C18H9Cl2F3N2O4/c19-11-6-3-9(18(21,22)23)7-12(11)25-15(26)13(20)14(16(25)27)24-10-4-1-8(2-5-10)17(28)29/h1-7,24H,(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.18 g/mol  logS: -6.77037  SlogP: 4.9131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0769807  Sterimol/B1: 3.61988  Sterimol/B2: 3.80698  Sterimol/B3: 4.76226
  Sterimol/B4: 6.9289  Sterimol/L: 17.4717 
 
 Surface and Volume Properties
  Accessible surface: 608.445  Positive charged surface: 200.571  Negative charged surface: 407.874  Volume: 331.875
  Hydrophobic surface: 329.533  Hydrophilic surface: 278.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02838161
PUBCHEM-ZINC01989562