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PUBCHEM-ZINC01853182

 MMsINC code: MMs02826942
Type: Neutral
Formula: C20H27NO3
SMILES:   O(C(=O)C(O)(C#CC(CC)C)c1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C20H27NO3/c1-4-16(2)10-13-20(23,17-8-6-5-7-9-17)19(22)24-18-11-14-21(3)15-12-18/h5-9,16,18,23H,4,11-12,14-15H2,1-3H3/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -4.80905  SlogP: 2.87261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865881  Sterimol/B1: 2.50524  Sterimol/B2: 3.8846  Sterimol/B3: 4.02292
  Sterimol/B4: 10.937  Sterimol/L: 16.5149 
 
 Surface and Volume Properties
  Accessible surface: 642.881  Positive charged surface: 471.742  Negative charged surface: 171.139  Volume: 345.375
  Hydrophobic surface: 540.646  Hydrophilic surface: 102.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02826943
PUBCHEM-ZINC01853182