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ENAMINE-ZINC03173490

 MMsINC code: MMs01295010
Type: Neutral
Formula: C16H27NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H27NO2/c1-12(2)13-6-8-15(9-7-13)19-11-14(18)10-17-16(3,4)5/h6-9,12,14,17-18H,10-11H2,1-5H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -3.48565  SlogP: 2.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479236  Sterimol/B1: 2.34943  Sterimol/B2: 2.45647  Sterimol/B3: 4.7834
  Sterimol/B4: 5.74316  Sterimol/L: 17.6783 
 
 Surface and Volume Properties
  Accessible surface: 570.91  Positive charged surface: 392.131  Negative charged surface: 178.779  Volume: 293.125
  Hydrophobic surface: 415.462  Hydrophilic surface: 155.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01295011
ENAMINE-ZINC03173490