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PUBCHEM-ZINC05858074

 MMsINC code: MMs03420862
Type: Neutral
Formula: C16H11ClF3NO5
SMILES:   Clc1cc(ccc1Oc1cc(C(OCC)=O)c([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C16H11ClF3NO5/c1-2-25-15(22)11-8-10(4-5-13(11)21(23)24)26-14-6-3-9(7-12(14)17)16(18,19)20/h3-8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.713 g/mol  logS: -6.4576  SlogP: 5.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100204  Sterimol/B1: 2.19551  Sterimol/B2: 3.5609  Sterimol/B3: 4.83342
  Sterimol/B4: 9.09445  Sterimol/L: 13.7093 
 
 Surface and Volume Properties
  Accessible surface: 590.883  Positive charged surface: 229.953  Negative charged surface: 360.93  Volume: 300
  Hydrophobic surface: 365.945  Hydrophilic surface: 224.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.