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PUBCHEM-ZINC03610045

 MMsINC code: MMs03021640
Type: Neutral
Formula: C16H27NO
SMILES:   O(C(CN(CC)CC)C)CC(C)c1ccccc1
InChI:   InChI=1/C16H27NO/c1-5-17(6-2)12-15(4)18-13-14(3)16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13H2,1-4H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -2.64384  SlogP: 3.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136779  Sterimol/B1: 2.52027  Sterimol/B2: 4.39777  Sterimol/B3: 5.2372
  Sterimol/B4: 6.01477  Sterimol/L: 14.4952 
 
 Surface and Volume Properties
  Accessible surface: 545.277  Positive charged surface: 381.978  Negative charged surface: 163.3  Volume: 285.5
  Hydrophobic surface: 461.349  Hydrophilic surface: 83.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03021641
PUBCHEM-ZINC03610045