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CHEMBLOCK-ZINC00141603

 MMsINC code: MMs00501781
Type: Neutral
Formula: C14H16F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C14H16F3NO3/c1-3-8(2)11(13(20)21)18-12(19)9-4-6-10(7-5-9)14(15,16)17/h4-8,11H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.28 g/mol  logS: -3.82937  SlogP: 3.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621797  Sterimol/B1: 2.37367  Sterimol/B2: 2.61907  Sterimol/B3: 4.63522
  Sterimol/B4: 5.04829  Sterimol/L: 15.8977 
 
 Surface and Volume Properties
  Accessible surface: 508.152  Positive charged surface: 243.755  Negative charged surface: 264.397  Volume: 259.75
  Hydrophobic surface: 261.506  Hydrophilic surface: 246.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00501782
CHEMBLOCK-ZINC00141603