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PUBCHEM-ZINC03757904

 MMsINC code: MMs03072434
Type: Neutral
Formula: C21H20ClNO2
SMILES:   Clc1cc(c2nc(cc(c2c1)C(O)=O)-c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C21H20ClNO2/c1-12-9-15(22)10-16-17(20(24)25)11-18(23-19(12)16)13-5-7-14(8-6-13)21(2,3)4/h5-11H,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.849 g/mol  logS: -7.25234  SlogP: 5.85932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282013  Sterimol/B1: 2.2168  Sterimol/B2: 3.61913  Sterimol/B3: 3.62927
  Sterimol/B4: 9.59617  Sterimol/L: 17.5564 
 
 Surface and Volume Properties
  Accessible surface: 594.341  Positive charged surface: 309.541  Negative charged surface: 273.897  Volume: 341.625
  Hydrophobic surface: 436.069  Hydrophilic surface: 158.272
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03072435
PUBCHEM-ZINC03757904