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PUBCHEM-ZINC03746271

 MMsINC code: MMs03068345
Type: Neutral
Formula: C17H13ClFNO2
SMILES:   Clc1c2c([nH]c(-c3ccc(F)cc3)c2CC(O)=O)c(cc1)C
InChI:   InChI=1/C17H13ClFNO2/c1-9-2-7-13(18)15-12(8-14(21)22)17(20-16(9)15)10-3-5-11(19)6-4-10/h2-7,20H,8H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.747 g/mol  logS: -5.29057  SlogP: 4.56289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623765  Sterimol/B1: 2.27448  Sterimol/B2: 2.67642  Sterimol/B3: 3.63307
  Sterimol/B4: 8.13896  Sterimol/L: 14.0202 
 
 Surface and Volume Properties
  Accessible surface: 509.162  Positive charged surface: 241.823  Negative charged surface: 263.596  Volume: 280.5
  Hydrophobic surface: 418.505  Hydrophilic surface: 90.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03068346
PUBCHEM-ZINC03746271