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ENAMINE-ZINC06051683

 MMsINC code: MMs01651538
Type: Neutral
Formula: C15H10ClF5N2O3
SMILES:   Clc1cc(cnc1OCC(=O)Nc1ccccc1OC(F)F)C(F)(F)F
InChI:   InChI=1/C15H10ClF5N2O3/c16-9-5-8(15(19,20)21)6-22-13(9)25-7-12(24)23-10-3-1-2-4-11(10)26-14(17)18/h1-6,14H,7H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.699 g/mol  logS: -4.4099  SlogP: 5.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152236  Sterimol/B1: 2.30775  Sterimol/B2: 2.7399  Sterimol/B3: 3.45394
  Sterimol/B4: 7.36404  Sterimol/L: 17.3519 
 
 Surface and Volume Properties
  Accessible surface: 582.774  Positive charged surface: 252.587  Negative charged surface: 330.187  Volume: 293
  Hydrophobic surface: 338.454  Hydrophilic surface: 244.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.