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CHEMBLOCK-ZINC00141603

 MMsINC code: MMs00501782
Type: Ionized
Formula: C14H15F3NO3-
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)/p-1/t8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.272 g/mol  logS: -4.08982  SlogP: 1.9113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888033  Sterimol/B1: 2.51117  Sterimol/B2: 2.71316  Sterimol/B3: 5.04452
  Sterimol/B4: 5.83408  Sterimol/L: 15.5578 
 
 Surface and Volume Properties
  Accessible surface: 509.594  Positive charged surface: 226.079  Negative charged surface: 283.515  Volume: 259.125
  Hydrophobic surface: 262.689  Hydrophilic surface: 246.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00501781
CHEMBLOCK-ZINC00141603