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MAYBRIDGE-ZINC01043849

 MMsINC code: MMs02155329
Type: Neutral
Formula: C15H13Cl2F3N2O2
SMILES:   Clc1cc(cc(Cl)c1-n1nc(C)c(C(OCC)=O)c1C)C(F)(F)F
InChI:   InChI=1/C15H13Cl2F3N2O2/c1-4-24-14(23)12-7(2)21-22(8(12)3)13-10(16)5-9(6-11(13)17)15(18,19)20/h5-6H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.181 g/mol  logS: -5.39964  SlogP: 5.30294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851853  Sterimol/B1: 2.44527  Sterimol/B2: 3.03056  Sterimol/B3: 5.87378
  Sterimol/B4: 6.62008  Sterimol/L: 16.567 
 
 Surface and Volume Properties
  Accessible surface: 576.045  Positive charged surface: 233.019  Negative charged surface: 343.025  Volume: 302.625
  Hydrophobic surface: 406.213  Hydrophilic surface: 169.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.