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CHEMBLOCK-ZINC04690288

 MMsINC code: MMs00569815
Type: Neutral
Formula: C20H27NO3
SMILES:   OC1(CC(N(CC1C)C)C)C#CC(OC(=O)c1ccccc1)(C)C
InChI:   InChI=1/C20H27NO3/c1-15-14-21(5)16(2)13-20(15,23)12-11-19(3,4)24-18(22)17-9-7-6-8-10-17/h6-10,15-16,23H,13-14H2,1-5H3/t15-,16+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -4.12598  SlogP: 2.71661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141791  Sterimol/B1: 2.10944  Sterimol/B2: 3.56444  Sterimol/B3: 5.36829
  Sterimol/B4: 7.84587  Sterimol/L: 16.095 
 
 Surface and Volume Properties
  Accessible surface: 612.953  Positive charged surface: 413.73  Negative charged surface: 199.223  Volume: 344.75
  Hydrophobic surface: 476.505  Hydrophilic surface: 136.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00569816
CHEMBLOCK-ZINC04690288