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PUBCHEM-ZINC05828076

 MMsINC code: MMs03403648
Type: Neutral
Formula: C11H5ClF3NO2
SMILES:   Clc1cc2c(NC(OC2(C#C)C(F)(F)F)=O)cc1
InChI:   InChI=1/C11H5ClF3NO2/c1-2-10(11(13,14)15)7-5-6(12)3-4-8(7)16-9(17)18-10/h1,3-5H,(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.613 g/mol  logS: -4.52212  SlogP: 4.02431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187973  Sterimol/B1: 2.077  Sterimol/B2: 3.07649  Sterimol/B3: 4.77848
  Sterimol/B4: 7.25104  Sterimol/L: 10.2159 
 
 Surface and Volume Properties
  Accessible surface: 414.92  Positive charged surface: 114.244  Negative charged surface: 300.677  Volume: 203.5
  Hydrophobic surface: 240.497  Hydrophilic surface: 174.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.