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ASINEX-ZINC03901964

 MMsINC code: MMs00293619
Type: Neutral
Formula: C20H27NO4
SMILES:   O1CCC(CC1(C)C)C(C(C#N)C(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H27NO4/c1-5-24-19(22)17(13-21)18(14-6-8-16(23-4)9-7-14)15-10-11-25-20(2,3)12-15/h6-9,15,17-18H,5,10-12H2,1-4H3/t15-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -3.63985  SlogP: 3.68688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155587  Sterimol/B1: 2.30732  Sterimol/B2: 4.07575  Sterimol/B3: 4.679
  Sterimol/B4: 11.1922  Sterimol/L: 13.9027 
 
 Surface and Volume Properties
  Accessible surface: 610.854  Positive charged surface: 444.207  Negative charged surface: 166.647  Volume: 346.75
  Hydrophobic surface: 468.815  Hydrophilic surface: 142.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.