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CHEMDIV-ZINC04140617

 MMsINC code: MMs00928787
Type: Neutral
Formula: C21H20ClNO2
SMILES:   Clc1ccc(cc1)-c1n(-c2cc(ccc2C)C)c(cc1)CCC(O)=O
InChI:   InChI=1/C21H20ClNO2/c1-14-3-4-15(2)20(13-14)23-18(10-12-21(24)25)9-11-19(23)16-5-7-17(22)8-6-16/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.849 g/mol  logS: -5.37554  SlogP: 5.43171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223907  Sterimol/B1: 2.41505  Sterimol/B2: 2.43478  Sterimol/B3: 6.76775
  Sterimol/B4: 9.05846  Sterimol/L: 16.4545 
 
 Surface and Volume Properties
  Accessible surface: 598.548  Positive charged surface: 314.794  Negative charged surface: 283.753  Volume: 342.625
  Hydrophobic surface: 497.567  Hydrophilic surface: 100.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00928788
CHEMDIV-ZINC04140617