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PUBCHEM-ZINC06486990

 MMsINC code: MMs03761812
Type: Neutral
Formula: C18H17ClF3NO2
SMILES:   Clc1cc2c(NC(=O)C(OC2(C#CC2CC2)C(F)(F)F)C(C)C)cc1
InChI:   InChI=1/C18H17ClF3NO2/c1-10(2)15-16(24)23-14-6-5-12(19)9-13(14)17(25-15,18(20,21)22)8-7-11-3-4-11/h5-6,9-11,15H,3-4H2,1-2H3,(H,23,24)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.786 g/mol  logS: -6.57749  SlogP: 5.23571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292662  Sterimol/B1: 3.62977  Sterimol/B2: 3.78781  Sterimol/B3: 4.64483
  Sterimol/B4: 8.72105  Sterimol/L: 12.8535 
 
 Surface and Volume Properties
  Accessible surface: 562.897  Positive charged surface: 273.945  Negative charged surface: 288.952  Volume: 314.5
  Hydrophobic surface: 365.562  Hydrophilic surface: 197.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.