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ASINEX-ZINC03901962

 MMsINC code: MMs00293618
Type: Neutral
Formula: C20H27NO4
SMILES:   O1CCC(CC1(C)C)C(C(C#N)C(OCC)=O)c1ccccc1OC
InChI:   InChI=1/C20H27NO4/c1-5-24-19(22)16(13-21)18(14-10-11-25-20(2,3)12-14)15-8-6-7-9-17(15)23-4/h6-9,14,16,18H,5,10-12H2,1-4H3/t14-,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.133 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: 0.192665  Sterimol/B1: 3.61551  Sterimol/B2: 4.61404  Sterimol/B3: 5.29167
  Sterimol/B4: 7.53705  Sterimol/L: 15.7457 
 
 Surface and Volume Properties
  Accessible surface: 608.749  Positive charged surface: 439.32  Negative charged surface: 169.429  Volume: 346
  Hydrophobic surface: 474.471  Hydrophilic surface: 134.278
 
 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.