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PUBCHEM-ZINC06487780

 MMsINC code: MMs03762614
Type: Neutral
Formula: C16H13ClF3NO2
SMILES:   Clc1cc2c(NC(=O)C(OC2(C#CC2CC2)C(F)(F)F)C)cc1
InChI:   InChI=1/C16H13ClF3NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-5,8-10H,2-3H2,1H3,(H,21,22)/t9-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.732 g/mol  logS: -6.17395  SlogP: 4.59961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195197  Sterimol/B1: 2.29124  Sterimol/B2: 2.69541  Sterimol/B3: 5.44263
  Sterimol/B4: 9.40982  Sterimol/L: 12.548 
 
 Surface and Volume Properties
  Accessible surface: 527.762  Positive charged surface: 244.92  Negative charged surface: 282.841  Volume: 283.125
  Hydrophobic surface: 321.6  Hydrophilic surface: 206.162
 
 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.