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CHEMDIV-ZINC03906773

 MMsINC code: MMs00919277
Type: Neutral
Formula: C18H14ClFN2O3
SMILES:   Clc1cc(F)ccc1CNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2
InChI:   InChI=1/C18H14ClFN2O3/c19-14-7-11(20)6-5-10(14)9-21-16(23)8-13-12-3-1-2-4-15(12)22-17(13)18(24)25/h1-7,22H,8-9H2,(H,21,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.772 g/mol  logS: -4.80187  SlogP: 3.78387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347071  Sterimol/B1: 2.54727  Sterimol/B2: 2.88245  Sterimol/B3: 3.55392
  Sterimol/B4: 8.98151  Sterimol/L: 16.9635 
 
 Surface and Volume Properties
  Accessible surface: 580.897  Positive charged surface: 292.513  Negative charged surface: 285.053  Volume: 310.5
  Hydrophobic surface: 434.057  Hydrophilic surface: 146.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00919278
CHEMDIV-ZINC03906773