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PUBCHEM-ZINC03756754

 MMsINC code: MMs03071399
Type: Ionized
Formula: C14H13FNO2-
SMILES:   Fc1c2nc(cc(c2ccc1)C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C14H14FNO2/c1-14(2,3)11-7-9(13(17)18)8-5-4-6-10(15)12(8)16-11/h4-7H,1-3H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.261 g/mol  logS: -3.41695  SlogP: 2.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090509  Sterimol/B1: 2.3939  Sterimol/B2: 4.92056  Sterimol/B3: 5.06152
  Sterimol/B4: 5.24913  Sterimol/L: 12.267 
 
 Surface and Volume Properties
  Accessible surface: 442.531  Positive charged surface: 234.401  Negative charged surface: 203.233  Volume: 231
  Hydrophobic surface: 306.189  Hydrophilic surface: 136.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03071398
PUBCHEM-ZINC03756754