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PUBCHEM-ZINC01424674

 MMsINC code: MMs02804716
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5406 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: 0.137272  Sterimol/B1: 2.19426  Sterimol/B2: 2.80653  Sterimol/B3: 6.15204
  Sterimol/B4: 7.36901  Sterimol/L: 16.4762 
 
 Surface and Volume Properties
  Accessible surface: 617.715  Positive charged surface: 419.407  Negative charged surface: 198.309  Volume: 341.125
  Hydrophobic surface: 482.455  Hydrophilic surface: 135.26
 
 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


MMs02804717
PUBCHEM-ZINC01424674