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CHEMBLOCK-ZINC00729279

 MMsINC code: MMs00509125
Type: Ionized
Formula: C14H13F5NO4-
SMILES:   FC(F)(F)c1nc(C(F)F)c(C(=O)[O-])c(CC(C)C)c1C(OC)=O
InChI:   InChI=1/C14H14F5NO4/c1-5(2)4-6-7(12(21)22)9(11(15)16)20-10(14(17,18)19)8(6)13(23)24-3/h5,11H,4H2,1-3H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.251 g/mol  logS: -4.62196  SlogP: 2.79357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201522  Sterimol/B1: 2.26752  Sterimol/B2: 4.42872  Sterimol/B3: 5.46557
  Sterimol/B4: 6.25188  Sterimol/L: 11.679 
 
 Surface and Volume Properties
  Accessible surface: 501.505  Positive charged surface: 237.892  Negative charged surface: 263.613  Volume: 271.375
  Hydrophobic surface: 227.877  Hydrophilic surface: 273.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00509124
CHEMBLOCK-ZINC00729279