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ENAMINE-ZINC03312229

 MMsINC code: MMs01364681
Type: Neutral
Formula: C16H27NO
SMILES:   OC(CNC(CC(C)(C)C)(C)C)c1ccccc1
InChI:   InChI=1/C16H27NO/c1-15(2,3)12-16(4,5)17-11-14(18)13-9-7-6-8-10-13/h6-10,14,17-18H,11-12H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -3.6519  SlogP: 3.6199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140831  Sterimol/B1: 2.32602  Sterimol/B2: 2.62395  Sterimol/B3: 5.15258
  Sterimol/B4: 5.92508  Sterimol/L: 15.1001 
 
 Surface and Volume Properties
  Accessible surface: 503.4  Positive charged surface: 326.231  Negative charged surface: 177.169  Volume: 280
  Hydrophobic surface: 392.763  Hydrophilic surface: 110.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01364682
ENAMINE-ZINC03312229