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PUBCHEM-ZINC06079938

 MMsINC code: MMs03532533
Type: Neutral
Formula: C18H16ClF3N2O2
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCCC1C(O)=O)c1cccnc1
InChI:   InChI=1/C18H16ClF3N2O2/c19-14-6-5-11(9-13(14)18(20,21)22)16(12-3-1-7-23-10-12)24-8-2-4-15(24)17(25)26/h1,3,5-7,9-10,15-16H,2,4,8H2,(H,25,26)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.785 g/mol  logS: -4.10515  SlogP: 4.7992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207693  Sterimol/B1: 2.55546  Sterimol/B2: 3.59716  Sterimol/B3: 4.75219
  Sterimol/B4: 9.28701  Sterimol/L: 13.6887 
 
 Surface and Volume Properties
  Accessible surface: 549.376  Positive charged surface: 286.314  Negative charged surface: 263.062  Volume: 316.625
  Hydrophobic surface: 374.61  Hydrophilic surface: 174.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.