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MDPI-ZINC03844208

 MMsINC code: MMs02177451
Type: Neutral
Formula: C7H5ClFNO2
SMILES:   Clc1c(C(O)=O)c(N)ccc1F
InChI:   InChI=1/C7H5ClFNO2/c8-6-3(9)1-2-4(10)5(6)7(11)12/h1-2H,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.573 g/mol  logS: -2.10443  SlogP: 1.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501943  Sterimol/B1: 2.61805  Sterimol/B2: 3.08387  Sterimol/B3: 3.11556
  Sterimol/B4: 6.26953  Sterimol/L: 9.73042 
 
 Surface and Volume Properties
  Accessible surface: 331.486  Positive charged surface: 144.39  Negative charged surface: 187.096  Volume: 145.25
  Hydrophobic surface: 195.457  Hydrophilic surface: 136.029
 
 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


MMs02177452
MDPI-ZINC03844208