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PUBCHEM-ZINC03757048

 MMsINC code: MMs03071602
Type: Neutral
Formula: C13H9ClFNO2
SMILES:   Clc1cc(F)c2nc(cc(c2c1)C(O)=O)C1CC1
InChI:   InChI=1/C13H9ClFNO2/c14-7-3-8-9(13(17)18)5-11(6-1-2-6)16-12(8)10(15)4-7/h3-6H,1-2H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.671 g/mol  logS: -3.58698  SlogP: 3.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358012  Sterimol/B1: 2.84042  Sterimol/B2: 3.16499  Sterimol/B3: 5.2895
  Sterimol/B4: 5.47822  Sterimol/L: 13.5446 
 
 Surface and Volume Properties
  Accessible surface: 447.831  Positive charged surface: 207.756  Negative charged surface: 234.539  Volume: 223.375
  Hydrophobic surface: 299.956  Hydrophilic surface: 147.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03071603
PUBCHEM-ZINC03757048