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MAYBRIDGE-ZINC01029920

 MMsINC code: MMs02149281
Type: Neutral
Formula: C18H12ClF3N2O2
SMILES:   Clc1ccc(cc1)-c1oc(C(F)(F)F)c(c1)C(=O)NCc1ncccc1
InChI:   InChI=1/C18H12ClF3N2O2/c19-12-6-4-11(5-7-12)15-9-14(16(26-15)18(20,21)22)17(25)24-10-13-3-1-2-8-23-13/h1-9H,10H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.753 g/mol  logS: -6.13128  SlogP: 5.5217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392969  Sterimol/B1: 2.44147  Sterimol/B2: 4.15237  Sterimol/B3: 4.81348
  Sterimol/B4: 7.7478  Sterimol/L: 16.2827 
 
 Surface and Volume Properties
  Accessible surface: 608.278  Positive charged surface: 268.07  Negative charged surface: 340.209  Volume: 311.625
  Hydrophobic surface: 453.661  Hydrophilic surface: 154.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.