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PUBCHEM-ZINC04204115

 MMsINC code: MMs03099988
Type: Neutral
Formula: C13H8F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)-c1cc(cnc1)C(O)=O
InChI:   InChI=1/C13H8F3NO2/c14-13(15,16)11-3-1-8(2-4-11)9-5-10(12(18)19)7-17-6-9/h1-7H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.206 g/mol  logS: -3.57907  SlogP: 3.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00831154  Sterimol/B1: 2.15318  Sterimol/B2: 2.81828  Sterimol/B3: 2.86806
  Sterimol/B4: 5.41664  Sterimol/L: 14.4 
 
 Surface and Volume Properties
  Accessible surface: 436.852  Positive charged surface: 189.882  Negative charged surface: 235.898  Volume: 216.625
  Hydrophobic surface: 222.555  Hydrophilic surface: 214.297
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03099989
PUBCHEM-ZINC04204115