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PUBCHEM-ZINC03757546

 MMsINC code: MMs03072106
Type: Neutral
Formula: C20H17Cl2NO2
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(cc(cc2)C(C)(C)C)c(c1)C(O)=O
InChI:   InChI=1/C20H17Cl2NO2/c1-20(2,3)11-4-7-17-14(8-11)15(19(24)25)10-18(23-17)13-6-5-12(21)9-16(13)22/h4-10H,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.267 g/mol  logS: -7.82616  SlogP: 6.2043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495269  Sterimol/B1: 2.75683  Sterimol/B2: 3.4054  Sterimol/B3: 4.01926
  Sterimol/B4: 7.83371  Sterimol/L: 17.5838 
 
 Surface and Volume Properties
  Accessible surface: 593.086  Positive charged surface: 282.932  Negative charged surface: 300.582  Volume: 335.75
  Hydrophobic surface: 446.974  Hydrophilic surface: 146.112
 
 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


MMs03072107
PUBCHEM-ZINC03757546