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PUBCHEM-ZINC06321492

 MMsINC code: MMs03673310
Type: Neutral
Formula: C20H19ClF3NO2
SMILES:   Clc1ccc(cc1)C(N1CCCCC1C(O)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H19ClF3NO2/c21-16-9-7-13(8-10-16)18(25-11-2-1-6-17(25)19(26)27)14-4-3-5-15(12-14)20(22,23)24/h3-5,7-10,12,17-18H,1-2,6,11H2,(H,26,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.824 g/mol  logS: -5.56506  SlogP: 5.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291513  Sterimol/B1: 2.5445  Sterimol/B2: 5.93777  Sterimol/B3: 6.20202
  Sterimol/B4: 7.03132  Sterimol/L: 12.5956 
 
 Surface and Volume Properties
  Accessible surface: 582.923  Positive charged surface: 282.988  Negative charged surface: 299.935  Volume: 338.625
  Hydrophobic surface: 421.966  Hydrophilic surface: 160.957
 
 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.