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PUBCHEM-ZINC03752241

 MMsINC code: MMs03070176
Type: Neutral
Formula: C20H18ClF4NO2
SMILES:   Clc1ccc(cc1C(N1CCCCC1C(O)=O)c1ccc(F)cc1)C(F)(F)F
InChI:   InChI=1/C20H18ClF4NO2/c21-16-9-6-13(20(23,24)25)11-15(16)18(12-4-7-14(22)8-5-12)26-10-2-1-3-17(26)19(27)28/h4-9,11,17-18H,1-3,10H2,(H,27,28)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.814 g/mol  logS: -5.86004  SlogP: 5.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41266  Sterimol/B1: 3.89414  Sterimol/B2: 4.34973  Sterimol/B3: 6.09216
  Sterimol/B4: 7.92455  Sterimol/L: 11.6513 
 
 Surface and Volume Properties
  Accessible surface: 572.898  Positive charged surface: 273.53  Negative charged surface: 299.367  Volume: 340.75
  Hydrophobic surface: 417.995  Hydrophilic surface: 154.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.