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ASINEX-ZINC00276122

 MMsINC code: MMs00106039
Type: Neutral
Formula: C19H20O3
SMILES:   OC(=O)c1ccc(cc1C(=O)c1ccccc1)C(CC)(C)C
InChI:   InChI=1/C19H20O3/c1-4-19(2,3)14-10-11-15(18(21)22)16(12-14)17(20)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.366 g/mol  logS: -5.96189  SlogP: 4.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118418  Sterimol/B1: 3.40206  Sterimol/B2: 3.65252  Sterimol/B3: 4.94617
  Sterimol/B4: 6.00948  Sterimol/L: 15.0187 
 
 Surface and Volume Properties
  Accessible surface: 533.958  Positive charged surface: 311.875  Negative charged surface: 222.084  Volume: 298
  Hydrophobic surface: 378.131  Hydrophilic surface: 155.827
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00106040
ASINEX-ZINC00276122