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PUBCHEM-ZINC06380680

 MMsINC code: MMs03694633
Type: Neutral
Formula: C18H17ClF3NO2
SMILES:   Clc1cc2c(NC(=O)C(OCCC)C2(C#CC2CC2)C(F)(F)F)cc1
InChI:   InChI=1/C18H17ClF3NO2/c1-2-9-25-15-16(24)23-14-6-5-12(19)10-13(14)17(15,18(20,21)22)8-7-11-3-4-11/h5-6,10-11,15H,2-4,9H2,1H3,(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)=71.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.786 g/mol  logS: -6.18631  SlogP: 4.72071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182573  Sterimol/B1: 3.65507  Sterimol/B2: 4.26997  Sterimol/B3: 4.49056
  Sterimol/B4: 7.77169  Sterimol/L: 15.2009 
 
 Surface and Volume Properties
  Accessible surface: 593.72  Positive charged surface: 307.392  Negative charged surface: 286.328  Volume: 318.75
  Hydrophobic surface: 404.834  Hydrophilic surface: 188.886
 
 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.