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PUBCHEM-ZINC05833539

 MMsINC code: MMs03406763
Type: Neutral
Formula: C13H11ClF3NO2
SMILES:   Clc1cc2c(NC(=O)COC2(\C=C\C)C(F)(F)F)cc1
InChI:   InChI=1/C13H11ClF3NO2/c1-2-5-12(13(15,16)17)9-6-8(14)3-4-10(9)18-11(19)7-20-12/h2-6H,7H2,1H3,(H,18,19)/b5-2+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.683 g/mol  logS: -4.49592  SlogP: 4.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.512646  Sterimol/B1: 2.39951  Sterimol/B2: 2.7647  Sterimol/B3: 6.7596
  Sterimol/B4: 7.25735  Sterimol/L: 10.3108 
 
 Surface and Volume Properties
  Accessible surface: 451.775  Positive charged surface: 195.162  Negative charged surface: 256.613  Volume: 239.75
  Hydrophobic surface: 293.091  Hydrophilic surface: 158.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.