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ASINEX-ZINC00169030

 MMsINC code: MMs00083576
Type: Neutral
Formula: C20H19NO4
SMILES:   O1c2cc(ccc2OC1)C(Cc1ccccc1)C(C#N)C(OCC)=O
InChI:   InChI=1/C20H19NO4/c1-2-23-20(22)17(12-21)16(10-14-6-4-3-5-7-14)15-8-9-18-19(11-15)25-13-24-18/h3-9,11,16-17H,2,10,13H2,1H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -4.26162  SlogP: 3.44445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134269  Sterimol/B1: 3.36686  Sterimol/B2: 4.53886  Sterimol/B3: 5.7434
  Sterimol/B4: 7.02368  Sterimol/L: 15.5606 
 
 Surface and Volume Properties
  Accessible surface: 590.304  Positive charged surface: 375.711  Negative charged surface: 214.593  Volume: 326.25
  Hydrophobic surface: 430.14  Hydrophilic surface: 160.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.