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CHEMBLOCK-ZINC06667814

 MMsINC code: MMs00581956
Type: Ionized
Formula: C13H11FNO2-
SMILES:   Fc1ccc(cc1)-c1n(C)c(C)c(c1)C(=O)[O-]
InChI:   InChI=1/C13H12FNO2/c1-8-11(13(16)17)7-12(15(8)2)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.234 g/mol  logS: -2.95551  SlogP: 1.86232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886474  Sterimol/B1: 2.91819  Sterimol/B2: 2.98986  Sterimol/B3: 3.34358
  Sterimol/B4: 6.19041  Sterimol/L: 13.2867 
 
 Surface and Volume Properties
  Accessible surface: 431.119  Positive charged surface: 231.82  Negative charged surface: 199.299  Volume: 217.375
  Hydrophobic surface: 333.275  Hydrophilic surface: 97.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00581955
CHEMBLOCK-ZINC06667814