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PUBCHEM-ZINC06557797

 MMsINC code: MMs03795658
Type: Ionized
Formula: C17H13FNO2-
SMILES:   Fc1ccc(cc1)C(CC(=O)[O-])c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H14FNO2/c18-12-7-5-11(6-8-12)14(9-17(20)21)15-10-19-16-4-2-1-3-13(15)16/h1-8,10,14,19H,9H2,(H,20,21)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.294 g/mol  logS: -3.78546  SlogP: 2.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231117  Sterimol/B1: 2.42019  Sterimol/B2: 3.73832  Sterimol/B3: 5.67591
  Sterimol/B4: 6.50443  Sterimol/L: 13.4612 
 
 Surface and Volume Properties
  Accessible surface: 491.746  Positive charged surface: 239.882  Negative charged surface: 250.088  Volume: 261.875
  Hydrophobic surface: 367.798  Hydrophilic surface: 123.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03795657
PUBCHEM-ZINC06557797