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CHEMBLOCK-ZINC02495857

 MMsINC code: MMs00532347
Type: Neutral
Formula: C16H21NO2
SMILES:   O(C(C#CCN(CC)CC)c1ccccc1)C(=O)C
InChI:   InChI=1/C16H21NO2/c1-4-17(5-2)13-9-12-16(19-14(3)18)15-10-7-6-8-11-15/h6-8,10-11,16H,4-5,13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -3.25452  SlogP: 2.73151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146828  Sterimol/B1: 2.87406  Sterimol/B2: 4.87953  Sterimol/B3: 5.45115
  Sterimol/B4: 6.56921  Sterimol/L: 12.7947 
 
 Surface and Volume Properties
  Accessible surface: 558.626  Positive charged surface: 360.391  Negative charged surface: 198.235  Volume: 280.75
  Hydrophobic surface: 447.368  Hydrophilic surface: 111.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00532348
CHEMBLOCK-ZINC02495857