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PUBCHEM-ZINC06343820

 MMsINC code: MMs03677482
Type: Neutral
Formula: C17H9ClF3NO2
SMILES:   Clc1ccccc1-c1nc2c(cc(cc2)C(F)(F)F)c(c1)C(O)=O
InChI:   InChI=1/C17H9ClF3NO2/c18-13-4-2-1-3-10(13)15-8-12(16(23)24)11-7-9(17(19,20)21)5-6-14(11)22-15/h1-8H,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.711 g/mol  logS: -6.12884  SlogP: 5.5837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0063444  Sterimol/B1: 2.17239  Sterimol/B2: 2.80414  Sterimol/B3: 5.42859
  Sterimol/B4: 5.6103  Sterimol/L: 15.1997 
 
 Surface and Volume Properties
  Accessible surface: 515.729  Positive charged surface: 188.793  Negative charged surface: 315.865  Volume: 277.125
  Hydrophobic surface: 309.566  Hydrophilic surface: 206.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03677483
PUBCHEM-ZINC06343820