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PUBCHEM-ZINC01853183

 MMsINC code: MMs02826944
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5081 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: 0.0662635  Sterimol/B1: 2.5118  Sterimol/B2: 3.36971  Sterimol/B3: 4.43633
  Sterimol/B4: 11.0855  Sterimol/L: 16.6978 
 
 Surface and Volume Properties
  Accessible surface: 648.026  Positive charged surface: 475.944  Negative charged surface: 172.083  Volume: 343.5
  Hydrophobic surface: 546.832  Hydrophilic surface: 101.194
 
 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


MMs02826945
PUBCHEM-ZINC01853183