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IFLAB-ZINC02694439

 MMsINC code: MMs01994640
Type: Neutral
Formula: C16H27NO2
SMILES:   O(CC(O)CNC(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C16H27NO2/c1-5-13(4)15-8-6-7-9-16(15)19-11-14(18)10-17-12(2)3/h6-9,12-14,17-18H,5,10-11H2,1-4H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -3.36021  SlogP: 2.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619092  Sterimol/B1: 1.969  Sterimol/B2: 2.46861  Sterimol/B3: 4.7674
  Sterimol/B4: 8.77456  Sterimol/L: 15.4853 
 
 Surface and Volume Properties
  Accessible surface: 575.426  Positive charged surface: 404.687  Negative charged surface: 170.739  Volume: 294
  Hydrophobic surface: 437.014  Hydrophilic surface: 138.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01994641
IFLAB-ZINC02694439