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ENAMINE-ZINC03312489

 MMsINC code: MMs01364832
Type: Neutral
Formula: C16H27NO
SMILES:   OC(CNCC(CCCC)CC)c1ccccc1
InChI:   InChI=1/C16H27NO/c1-3-5-9-14(4-2)12-17-13-16(18)15-10-7-6-8-11-15/h6-8,10-11,14,16-18H,3-5,9,12-13H2,1-2H3/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -3.71447  SlogP: 3.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513071  Sterimol/B1: 2.96009  Sterimol/B2: 3.40405  Sterimol/B3: 3.75498
  Sterimol/B4: 5.68389  Sterimol/L: 18.324 
 
 Surface and Volume Properties
  Accessible surface: 550.917  Positive charged surface: 391.755  Negative charged surface: 159.161  Volume: 286.25
  Hydrophobic surface: 466.549  Hydrophilic surface: 84.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01364833
ENAMINE-ZINC03312489