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PUBCHEM-ZINC01841727

 MMsINC code: MMs02821890
Type: Neutral
Formula: C22H17ClFNO3
SMILES:   Clc1cc(N(C(=O)c2ccccc2)C(Cc2ccccc2)C(O)=O)ccc1F
InChI:   InChI=1/C22H17ClFNO3/c23-18-14-17(11-12-19(18)24)25(21(26)16-9-5-2-6-10-16)20(22(27)28)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.833 g/mol  logS: -6.10336  SlogP: 4.82177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306157  Sterimol/B1: 2.93868  Sterimol/B2: 3.34975  Sterimol/B3: 5.29235
  Sterimol/B4: 7.91216  Sterimol/L: 13.398 
 
 Surface and Volume Properties
  Accessible surface: 582.204  Positive charged surface: 280.956  Negative charged surface: 301.248  Volume: 352.25
  Hydrophobic surface: 484.854  Hydrophilic surface: 97.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02821891
PUBCHEM-ZINC01841727