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PUBCHEM-ZINC05997504

 MMsINC code: MMs03481499
Type: Neutral
Formula: C15H9ClF3NO4
SMILES:   Clc1cc(ccc1Oc1cc(C(OC)=O)c(N=O)cc1)C(F)(F)F
InChI:   InChI=1/C15H9ClF3NO4/c1-23-14(21)10-7-9(3-4-12(10)20-22)24-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.687 g/mol  logS: -5.7971  SlogP: 5.6471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112341  Sterimol/B1: 2.30212  Sterimol/B2: 3.98958  Sterimol/B3: 4.51567
  Sterimol/B4: 8.42444  Sterimol/L: 13.6584 
 
 Surface and Volume Properties
  Accessible surface: 553.016  Positive charged surface: 225.219  Negative charged surface: 327.797  Volume: 277.75
  Hydrophobic surface: 401.583  Hydrophilic surface: 151.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.