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PUBCHEM-ZINC06567447

 MMsINC code: MMs03801430
Type: Neutral
Formula: C19H17ClF3NO2
SMILES:   Clc1cc2c(NC(=O)C(OCC3CC3)C2(C#CC2CC2)C(F)(F)F)cc1
InChI:   InChI=1/C19H17ClF3NO2/c20-13-5-6-15-14(9-13)18(19(21,22)23,8-7-11-1-2-11)16(17(25)24-15)26-10-12-3-4-12/h5-6,9,11-12,16H,1-4,10H2,(H,24,25)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.797 g/mol  logS: -6.28604  SlogP: 4.72071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29272  Sterimol/B1: 3.13761  Sterimol/B2: 5.20809  Sterimol/B3: 6.61025
  Sterimol/B4: 6.92797  Sterimol/L: 12.6938 
 
 Surface and Volume Properties
  Accessible surface: 601.513  Positive charged surface: 290.238  Negative charged surface: 311.275  Volume: 329.5
  Hydrophobic surface: 379.644  Hydrophilic surface: 221.869
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.